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CAS 188829-97-2 1,1′-Thiobis(2,3-epithiopropane) molecular structure lightbox
CAS RN: 188829-97-2

1,1′-Thiobis(2,3-epithiopropane)

  • Product code: SSC-087921
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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 188829-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

188829-97-2 / 2-(thiiran-2-ylmethylsulfanylmethyl)thiirane

Standard CAS: 188829-97-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
188829-97-2
Multi CAS
No
Molecular Formula
C6H10S3
Molecular Weight
178.300000
Exact Mass
177.994464
SMILES
C1C(S1)CSCC2CS2
InChI
InChI=1S/C6H10S3/c1(5-3-8-5)7-2-6-4-9-6/h5-6H,1-4H2
InChIKey
MLGITEWCALEOOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
49.82
TPSA
75.9000

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.9
Consensus LogP
1.85
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.42

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
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P302+P352, P319, P321, P330, P332+P317, P362+P364, and P501

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