CAS RN: 1699-03-2
2-Phenylthiomethylbenzoic Acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251110 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTP1360
1699-03-2 / 2-(phenylsulfanylmethyl)benzoic acid
Basic Information
CAS
1699-03-2
Multi CAS
No
Molecular Formula
C14H12O2S
Molecular Weight
244.310000
Exact Mass
244.055801
SMILES
C1=CC=C(C=C1)SCC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKey
QXPRAGVOCILNHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.4
TPSA
37.3
LogP / Solubility
WLOGP
3.68
MLOGP
3.24
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
