2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid

C16H13ClO2S — CID 54006809

IUPAC2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1ccc(C=C(C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)
InChIKeyKPLSEFPHWMHXKU-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.69
Rot. Bonds4

About 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid

2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid (PubChem CID 54006809) has the molecular formula C16H13ClO2S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
PubChem CID54006809
Molecular FormulaC16H13ClO2S
Molecular Weight304.80 g/mol
Exact Mass304.03
IUPAC Name2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1ccc(C=C(C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)
InChIKeyKPLSEFPHWMHXKU-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid 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

(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135071061
(Z)-3-(4-chlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83954536
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid (CID 54006809) is 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid is CSc1ccc(C=C(C(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is KPLSEFPHWMHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid has a molecular weight of 304.80 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 54006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).