methyl 3-(2-methyl-6-sulfanylphenyl)benzoate

C15H14O2S — CID 174321079

IUPACmethyl 3-(2-methyl-6-sulfanylphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2c(C)cccc2S)c1
InChIInChI=1S/C15H14O2S/c1-10-5-3-8-13(18)14(10)11-6-4-7-12(9-11)15(16)17-2/h3-9,18H,1-2H3
InChIKeyQTABPRROPOKNTA-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.74
Rot. Bonds2

About methyl 3-(2-methyl-6-sulfanylphenyl)benzoate

methyl 3-(2-methyl-6-sulfanylphenyl)benzoate (PubChem CID 174321079) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 3-(2-methyl-6-sulfanylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-6-sulfanylphenyl)benzoate
PubChem CID174321079
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namemethyl 3-(2-methyl-6-sulfanylphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2c(C)cccc2S)c1
InChIInChI=1S/C15H14O2S/c1-10-5-3-8-13(18)14(10)11-6-4-7-12(9-11)15(16)17-2/h3-9,18H,1-2H3
InChIKeyQTABPRROPOKNTA-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-(2-methyl-6-sulfanylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-6-sulfanylphenyl)benzoate?
The IUPAC name of methyl 3-(2-methyl-6-sulfanylphenyl)benzoate (CID 174321079) is methyl 3-(2-methyl-6-sulfanylphenyl)benzoate.
What is the SMILES notation for methyl 3-(2-methyl-6-sulfanylphenyl)benzoate?
The canonical SMILES for methyl 3-(2-methyl-6-sulfanylphenyl)benzoate is COC(=O)c1cccc(-c2c(C)cccc2S)c1.
What is the InChIKey of methyl 3-(2-methyl-6-sulfanylphenyl)benzoate?
The InChIKey is QTABPRROPOKNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-5-3-8-13(18)14(10)11-6-4-7-12(9-11)15(16)17-2/h3-9,18H,1-2H3.
What are the key properties of methyl 3-(2-methyl-6-sulfanylphenyl)benzoate?
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate has a molecular weight of 258.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-6-sulfanylphenyl)benzoate is sourced from PubChem (CID 174321079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).