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

C16H13ClO2S — CID 71717010

IUPAC(E)-2-(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)/b15-10+
InChIKeyKPLSEFPHWMHXKU-XNTDXEJSSA-N
MW304.80 g/mol
LogP4.69
Rot. Bonds4

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

(E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid (PubChem CID 71717010) has the molecular formula C16H13ClO2S and a molecular weight of 304.80 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
PubChem CID71717010
Molecular FormulaC16H13ClO2S
Molecular Weight304.80 g/mol
Exact Mass304.03
IUPAC Name(E)-2-(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)/b15-10+
InChIKeyKPLSEFPHWMHXKU-XNTDXEJSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid (CID 71717010) is (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-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 (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is KPLSEFPHWMHXKU-XNTDXEJSSA-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)/b15-10+.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
(E)-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 (E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 71717010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).