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: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
2179-60-4 / 1-(methyldisulfanyl)propane
Basic Information
CAS
2179-60-4
Multi CAS
No
Molecular Formula
C4H10S2
Molecular Weight
122.300000
Exact Mass
122.022393
SMILES
CCCSSC
InChI
InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
InChIKey
PUCHCUYBORIUSM-UHFFFAOYSA-N
Physical Properties
Density
0.990-0.999
Physical Description
pale yellowish mobile liquid with powerful, penetratating, sulfuraceous-herbaceous, oniony odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.26
TPSA
50.6000
LogP / Solubility
WLOGP
2.41
MLOGP
2.11
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-1.76
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
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