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CAS 1002-18-2 3,3′-disulfanediyldipropanoyl chloride molecular structure lightbox
CAS RN: 1002-18-2

3,3′-disulfanediyldipropanoyl chloride

  • Product code: SSC-000620
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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 1002-18-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1002-18-2 / 3-[(3-chloro-3-oxopropyl)disulfanyl]propanoyl chloride

Propanoyl chloride, 3,3'-dithiobis- | RefChem:869596 | 600-037-8

Standard CAS: 1002-18-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002-18-2
Multi CAS
No
Molecular Formula
C6H8Cl2O2S2
Molecular Weight
247.200000
Exact Mass
245.934277
SMILES
C(CSSCCC(=O)Cl)C(=O)Cl
InChI
InChI=1S/C6H8Cl2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2
InChIKey
VURCJRMYKFUQSW-UHFFFAOYSA-N
Synonyms
Propanoyl chloride, 3,3'-dithiobis- RefChem:869596 600-037-8 3,3'-Disulfanediyldipropanoyl chloride 3,3'-disulfanediyldipropionyl chloride

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
55.87
TPSA
34.14

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
1.9
Consensus LogP
2.31
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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