methyl 2-phenyl-4-sulfanylbenzoate

C14H12O2S — CID 54364019

IUPACmethyl 2-phenyl-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)cc1-c1ccccc1
InChIInChI=1S/C14H12O2S/c1-16-14(15)12-8-7-11(17)9-13(12)10-5-3-2-4-6-10/h2-9,17H,1H3
InChIKeyUOMRFBBBJFYEHR-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.43
Rot. Bonds2

About methyl 2-phenyl-4-sulfanylbenzoate

methyl 2-phenyl-4-sulfanylbenzoate (PubChem CID 54364019) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is methyl 2-phenyl-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-phenyl-4-sulfanylbenzoate
PubChem CID54364019
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Namemethyl 2-phenyl-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)cc1-c1ccccc1
InChIInChI=1S/C14H12O2S/c1-16-14(15)12-8-7-11(17)9-13(12)10-5-3-2-4-6-10/h2-9,17H,1H3
InChIKeyUOMRFBBBJFYEHR-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-phenyl-4-sulfanylbenzoate 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

methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
CID 11581299
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
methyl 5-formyl-4-methyl-2-phenylbenzoate
CID 174407984
methyl 2-amino-4-phenylbenzoate
CID 53412316
dimethyl 2-phenyl-5-[(E)-2-phenylethenyl]benzene-1,4-dicarboxylate
CID 134959139
methyl 2-isocyano-3-phenylbenzoate
CID 71497474
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 2-(3-phenyl-1,2-oxazol-5-yl)benzoate
CID 12789637

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-4-sulfanylbenzoate?
The IUPAC name of methyl 2-phenyl-4-sulfanylbenzoate (CID 54364019) is methyl 2-phenyl-4-sulfanylbenzoate.
What is the SMILES notation for methyl 2-phenyl-4-sulfanylbenzoate?
The canonical SMILES for methyl 2-phenyl-4-sulfanylbenzoate is COC(=O)c1ccc(S)cc1-c1ccccc1.
What is the InChIKey of methyl 2-phenyl-4-sulfanylbenzoate?
The InChIKey is UOMRFBBBJFYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-16-14(15)12-8-7-11(17)9-13(12)10-5-3-2-4-6-10/h2-9,17H,1H3.
What are the key properties of methyl 2-phenyl-4-sulfanylbenzoate?
methyl 2-phenyl-4-sulfanylbenzoate has a molecular weight of 244.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-4-sulfanylbenzoate is sourced from PubChem (CID 54364019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).