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 | Beijing | Inquiry |
118939-08-5 / 2-methyl-4-methylsulfanylbenzoic acid
2-methyl-4-(methylthio)benzoic acid | 2-methyl-4-(methylsulfanyl)benzoic acid | MFCD20651197
Basic Information
CAS
118939-08-5
Multi CAS
No
Molecular Formula
C9H10O2S
Molecular Weight
182.240000
Exact Mass
182.040151
SMILES
CC1=C(C=CC(=C1)SC)C(=O)O
InChI
InChI=1S/C9H10O2S/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
VBZZOJYCFWHFOZ-UHFFFAOYSA-N
Synonyms
2-methyl-4-(methylthio)benzoic acid
2-methyl-4-(methylsulfanyl)benzoic acid
MFCD20651197
2-methyl-4-methylsulfanylbenzoic acid
Benzoic acid, 2-methyl-4-(methylthio)-
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.92
TPSA
37.3
LogP / Solubility
WLOGP
2.42
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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