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CAS 2055041-03-5 4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid molecular structure lightbox
CAS RN: 2055041-03-5

4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260320 100mg In stock Shanghai Inquiry
Batchno.20250623 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250713 250mg In stock Shanghai Inquiry
Batchno.20250411 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2055041-03-5
  • Purity/Analytical Methods: >99.0%
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2055041-03-5 / 4-(2-carboxyethylsulfanylcarbothioylsulfanyl)-4-cyanopentanoic acid

Standard CAS: 2055041-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055041-03-5
Multi CAS
No
Molecular Formula
C10H13NO4S3
Molecular Weight
307.400000
Exact Mass
307.000671
SMILES
CC(CCC(=O)O)(C#N)SC(=S)SCCC(=O)O
InChI
InChI=1S/C10H13NO4S3/c1-10(6-11,4-2-7(12)13)18-9(16)17-5-3-8(14)15/h2-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
CTLAWKZAJCYIFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
75.79
TPSA
98.39

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
1.6
Consensus LogP
2.02
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

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

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