CAS RN: 1073-72-9
4-(Methylthio)phenol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250817 | 2g / 5g / 10g / 50g / 250g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: ICTM0441
- Purity/Analytical Methods: >98.0%(GC)(T)
1073-72-9 / 4-methylsulfanylphenol
4-(Methylthio)phenol | 4-(Methylmercapto)phenol | Phenol, 4-(methylthio)-
Basic Information
CAS
1073-72-9
Multi CAS
Yes
Molecular Formula
C7H8OS
Molecular Weight
140.200000
Exact Mass
140.029586
SMILES
CSC1=CC=C(C=C1)O
InChI
InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey
QASBCTGZKABPKX-UHFFFAOYSA-N
Synonyms
4-(Methylthio)phenol
4-(Methylmercapto)phenol
Phenol, 4-(methylthio)-
p-(Methylthio)phenol
4-Methylmercaptophenol
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.89
TPSA
20.23
LogP / Solubility
WLOGP
2.11
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
