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: 25g, 100g
- 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.
92-85-3 / thianthrene
Basic Information
CAS
92-85-3
Multi CAS
Yes
Molecular Formula
C12H8S2
Molecular Weight
216.300000
Exact Mass
216.006743
InChI
InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChIKey
GVIJJXMXTUZIOD-UHFFFAOYSA-N
Physical Properties
Physical Description
Beige crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
61.13
TPSA
50.6000
LogP / Solubility
WLOGP
4.3
MLOGP
3.79
XLogP3
4.6
Consensus LogP
4.23
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
4-Aminotetrahydro-2H-thiopyran 1,1-Dioxide Hydrochloride
- CAS RN: 116529-31-8
- Product Code: SSC-016505
-
