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CAS 1187595-85-2 2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile molecular structure lightbox
CAS RN: 1187595-85-2

2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250409 100g In stock Shanghai, Shenzhen Inquiry
Batchno.20260616 25g In stock Shanghai, Tianjin Inquiry
Batchno.20251112 500g In stock Shanghai Inquiry
Batchno.20250325 5g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
  • Product code: SSC-018716
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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: 25g
  • Available purity: >97%
  • 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 1187595-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

1187595-85-2 / 2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile

2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile | 2-[1-(Ethylsulfonyl)-3-azetidinylidene]acetonitrile | 2-[1-(Ethylsulfonyl)azetidin-3-ylidene]acetonitrile

Standard CAS: 1187595-85-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1187595-85-2
Multi CAS
No
Molecular Formula
C7H10N2O2S
Molecular Weight
186.230000
Exact Mass
186.046299
SMILES
CCS(=O)(=O)N1CC(=CC#N)C1
InChI
InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3
InChIKey
HQUIOHSYUKWGOM-UHFFFAOYSA-N
Synonyms
2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile 2-[1-(Ethylsulfonyl)-3-azetidinylidene]acetonitrile 2-[1-(Ethylsulfonyl)azetidin-3-ylidene]acetonitrile 2-(1-(Ethylsulfonyl)-3-azetidinylidene)acetonitrile RefChem:450755

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.73
TPSA
61.17

LogP / Solubility

WLOGP
0.1
MLOGP
0.09
XLogP3
-0.9
Consensus LogP
-0.24
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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