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CAS 1002-41-1 BIS(2-CHLOROETHYL)DISULPHIDE molecular structure lightbox
CAS RN: 1002-41-1

BIS(2-CHLOROETHYL)DISULPHIDE

  • Product code: SSC-000623
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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 1002-41-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1002-41-1 / 1-chloro-2-(2-chloroethyldisulfanyl)ethane

Disulfide, bis(2-chloroethyl) | Bis(2-chloroethyl) disulfide | Mustard disulfide

Standard CAS: 1002-41-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002-41-1
Multi CAS
Yes
Molecular Formula
C4H8Cl2S2
Molecular Weight
191.100000
Exact Mass
189.944448
SMILES
C(CCl)SSCCCl
InChI
InChI=1S/C4H8Cl2S2/c5-1-3-7-8-4-2-6/h1-4H2
InChIKey
XDFZUXHZXUFQOS-UHFFFAOYSA-N
Synonyms
Disulfide, bis(2-chloroethyl) Bis(2-chloroethyl) disulfide Mustard disulfide bis(2-chloroethyl)disulfide 1,6-Dichloro-3,4-dithiahexane

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
46.36
TPSA
50.6000

LogP / Solubility

WLOGP
2.85
MLOGP
2.5
XLogP3
2.1
Consensus LogP
2.48
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-1.87

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)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

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