(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid

C17H17ClO2S — CID 100530642

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17ClO2S/c1-2-12-3-5-13(6-4-12)11-16(17(19)20)21-15-9-7-14(18)8-10-15/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyVRPMYOCQNSJMJT-INIZCTEOSA-N
MW320.84 g/mol
LogP4.69
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid

(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid (PubChem CID 100530642) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
PubChem CID100530642
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17ClO2S/c1-2-12-3-5-13(6-4-12)11-16(17(19)20)21-15-9-7-14(18)8-10-15/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyVRPMYOCQNSJMJT-INIZCTEOSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid (CID 100530642) is (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid is CCc1ccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid?
The InChIKey is VRPMYOCQNSJMJT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-2-12-3-5-13(6-4-12)11-16(17(19)20)21-15-9-7-14(18)8-10-15/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid?
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid has a molecular weight of 320.84 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid is sourced from PubChem (CID 100530642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).