S-methyl 3-methoxy-4-phenylbenzenecarbothioate

C15H14O2S — CID 19934709

IUPACS-methyl 3-methoxy-4-phenylbenzenecarbothioate
SMILESCOc1cc(C(=O)SC)ccc1-c1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-14-10-12(15(16)18-2)8-9-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyACGBMMJRECSYCZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.87
Rot. Bonds3

About S-methyl 3-methoxy-4-phenylbenzenecarbothioate

S-methyl 3-methoxy-4-phenylbenzenecarbothioate (PubChem CID 19934709) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is S-methyl 3-methoxy-4-phenylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 3-methoxy-4-phenylbenzenecarbothioate
PubChem CID19934709
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC NameS-methyl 3-methoxy-4-phenylbenzenecarbothioate
SMILESCOc1cc(C(=O)SC)ccc1-c1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-14-10-12(15(16)18-2)8-9-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyACGBMMJRECSYCZ-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl 3-methoxy-4-phenylbenzenecarbothioate 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

3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
1-[3-methoxy-4-(3-methoxyphenyl)phenyl]ethanone
CID 20716225
4-bromo-2-methoxy-1-phenylbenzene
CID 18379655
1,2,4-trimethoxy-5-phenylbenzene
CID 18788699
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
2-cyano-N-(3-methoxy-4-phenylphenyl)acetamide
CID 168520198
4-[2-(methoxymethoxy)-4-phenylphenyl]benzoic acid
CID 10616703
3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-methoxy-4-phenylbenzenesulfonyl chloride
CID 115059705
3-formyloxy-4-phenylbenzoic acid
CID 88506410

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-methoxy-4-phenylbenzenecarbothioate?
The IUPAC name of S-methyl 3-methoxy-4-phenylbenzenecarbothioate (CID 19934709) is S-methyl 3-methoxy-4-phenylbenzenecarbothioate.
What is the SMILES notation for S-methyl 3-methoxy-4-phenylbenzenecarbothioate?
The canonical SMILES for S-methyl 3-methoxy-4-phenylbenzenecarbothioate is COc1cc(C(=O)SC)ccc1-c1ccccc1.
What is the InChIKey of S-methyl 3-methoxy-4-phenylbenzenecarbothioate?
The InChIKey is ACGBMMJRECSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-17-14-10-12(15(16)18-2)8-9-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of S-methyl 3-methoxy-4-phenylbenzenecarbothioate?
S-methyl 3-methoxy-4-phenylbenzenecarbothioate has a molecular weight of 258.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-methoxy-4-phenylbenzenecarbothioate is sourced from PubChem (CID 19934709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).