phenacyl 2-sulfanylbenzoate

C15H12O3S — CID 135032600

IUPACphenacyl 2-sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1S)c1ccccc1
InChIInChI=1S/C15H12O3S/c16-13(11-6-2-1-3-7-11)10-18-15(17)12-8-4-5-9-14(12)19/h1-9,19H,10H2
InChIKeyFTLNYGJUUVQBLN-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.02
Rot. Bonds4

About phenacyl 2-sulfanylbenzoate

phenacyl 2-sulfanylbenzoate (PubChem CID 135032600) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is phenacyl 2-sulfanylbenzoate.

Molecular Properties

Compound Namephenacyl 2-sulfanylbenzoate
PubChem CID135032600
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Namephenacyl 2-sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1S)c1ccccc1
InChIInChI=1S/C15H12O3S/c16-13(11-6-2-1-3-7-11)10-18-15(17)12-8-4-5-9-14(12)19/h1-9,19H,10H2
InChIKeyFTLNYGJUUVQBLN-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenacyl 2-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

2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
phenacyl 2-phenylmethoxybenzoate
CID 2565163
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
phenacyl 4-aminobenzoate
CID 781350
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
phenacyl 2-propylpentanoate
CID 3018234
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
phenacyl 4-oxo-1H-pyridine-3-carboxylate
CID 141147365
phenacyl 2,2-diphenylacetate
CID 597416
2-phenacyloxy-1-phenylethanone
CID 12781821
phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 2508211

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-sulfanylbenzoate?
The IUPAC name of phenacyl 2-sulfanylbenzoate (CID 135032600) is phenacyl 2-sulfanylbenzoate.
What is the SMILES notation for phenacyl 2-sulfanylbenzoate?
The canonical SMILES for phenacyl 2-sulfanylbenzoate is O=C(COC(=O)c1ccccc1S)c1ccccc1.
What is the InChIKey of phenacyl 2-sulfanylbenzoate?
The InChIKey is FTLNYGJUUVQBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c16-13(11-6-2-1-3-7-11)10-18-15(17)12-8-4-5-9-14(12)19/h1-9,19H,10H2.
What are the key properties of phenacyl 2-sulfanylbenzoate?
phenacyl 2-sulfanylbenzoate has a molecular weight of 272.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-sulfanylbenzoate is sourced from PubChem (CID 135032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).