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CAS 1137725-46-2 4-Cyano-4-[(ethylsulfanylthiocarbonyl)sulfanyl]pentanoic acid, Min. 97% molecular structure lightbox
CAS RN: 1137725-46-2

4-Cyano-4-[(ethylsulfanylthiocarbonyl)sulfanyl]pentanoic acid, Min. 97%

Product Availability

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9 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260319 1g In stock Inquiry
Batchno.20251019 250mg Out of stock Inquiry
Batchno.20250930 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260308 100mg In stock Shanghai Inquiry
Batchno.20251210 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Chongqing, Guangdong Inquiry
Batchno.20250326 10g In stock Shanghai Inquiry
Batchno.20250418 1g Out of stock Inquiry
Batchno.20250613 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250529 5g In stock Shanghai Inquiry
  • Product code: SSC-013765
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1137725-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1137725-46-2 / 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoic acid

4-Cyano-4-[(ethylsulfanylthiocarbonyl)sulfanyl]pentanoic acid | 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid | RefChem:522225

Standard CAS: 1137725-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1137725-46-2
Multi CAS
No
Molecular Formula
C9H13NO2S3
Molecular Weight
263.400000
Exact Mass
263.010842
SMILES
CCSC(=S)SC(C)(CCC(=O)O)C#N
InChI
InChI=1S/C9H13NO2S3/c1-3-14-8(13)15-9(2,6-10)5-4-7(11)12/h3-5H2,1-2H3,(H,11,12)
InChIKey
KEWSCDNULKOKTG-UHFFFAOYSA-N
Synonyms
4-Cyano-4-[(ethylsulfanylthiocarbonyl)sulfanyl]pentanoic acid 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid RefChem:522225 884-748-0 4-Cyano-4-(((ethylthio)carbonothioyl)thio)pentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.21
TPSA
61.09

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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