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2-(Methylthio)phenol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 2-(Methylthio)phenol
IUPAC Name: 2-methylsulfanylphenol
Molecular Formula: C7H8OS
SMILES: CSC1=CC=CC=C1O
Inchi: 1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Inchi Key: SOOARYARZPXNAL-UHFFFAOYSA-N
Cas No: 1073-29-6

Functional Group

Phenol
Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 61261
Zinc: ZINC1701825
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.20
Mass (g/mol) 140.03
Molar Refractivity 40.19
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 45.53
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 218.00 to 219.00
Vapor Pressure (mmHg@25.00 °C) 0.168
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 2.114
iLOGP 1.89
XLOGP3 1.53
WLOGP 2.11
MLOGP 2.07
ESOL Log S -2.10
ESOL Solubility (mg/ml) 1.11
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.10
Ali Solubility (mg/ml) 1.13
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.71
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.918
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.495
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0