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: 10ml
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 10ml | ≥95% | 0 Out of Stock | Beijing | Inquiry |
625-80-9 / 2-propan-2-ylsulfanylpropane
Basic Information
CAS
625-80-9
Multi CAS
No
Molecular Formula
C6H14S
Molecular Weight
118.240000
Exact Mass
118.081622
InChI
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
InChIKey
XYWDPYKBIRQXQS-UHFFFAOYSA-N
Physical Properties
Melting Point
-78.1 °C
Boiling Point
120.00 to 122.00 °C. @ 760.00 mm Hg
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
37.86
TPSA
25.3000
LogP / Solubility
WLOGP
2.54
MLOGP
2.22
XLogP3
2.8
Consensus LogP
2.52
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
Allyl Methyl Sulfide
- CAS RN: 10152-76-8
- Product Code: ICTA1117
- Purity/Analytical method: >97.0%(GC)
-
-
-
-
2-Chlorothioanisole
- CAS RN: 17733-22-1
- Product Code: ICTC2069
- Purity/Analytical method: >98.0%(GC)
