ethyl 4-(4-sulfanylphenyl)benzoate

C15H14O2S — CID 70674807

IUPACethyl 4-(4-sulfanylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)13-5-3-11(4-6-13)12-7-9-14(18)10-8-12/h3-10,18H,2H2,1H3
InChIKeyDKPRRFLMUNIUJO-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.82
Rot. Bonds3

About ethyl 4-(4-sulfanylphenyl)benzoate

ethyl 4-(4-sulfanylphenyl)benzoate (PubChem CID 70674807) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 4-(4-sulfanylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-sulfanylphenyl)benzoate
PubChem CID70674807
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Nameethyl 4-(4-sulfanylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)13-5-3-11(4-6-13)12-7-9-14(18)10-8-12/h3-10,18H,2H2,1H3
InChIKeyDKPRRFLMUNIUJO-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-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

1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-(furan-3-yl)benzoate
CID 86071197
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-sulfanylphenyl)benzoate?
The IUPAC name of ethyl 4-(4-sulfanylphenyl)benzoate (CID 70674807) is ethyl 4-(4-sulfanylphenyl)benzoate.
What is the SMILES notation for ethyl 4-(4-sulfanylphenyl)benzoate?
The canonical SMILES for ethyl 4-(4-sulfanylphenyl)benzoate is CCOC(=O)c1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of ethyl 4-(4-sulfanylphenyl)benzoate?
The InChIKey is DKPRRFLMUNIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-2-17-15(16)13-5-3-11(4-6-13)12-7-9-14(18)10-8-12/h3-10,18H,2H2,1H3.
What are the key properties of ethyl 4-(4-sulfanylphenyl)benzoate?
ethyl 4-(4-sulfanylphenyl)benzoate has a molecular weight of 258.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-sulfanylphenyl)benzoate is sourced from PubChem (CID 70674807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).