(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid

C16H15ClO2S — CID 100538531

IUPAC(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
SMILESCc1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C16H15ClO2S/c1-11-7-8-12(9-14(11)17)10-15(16(18)19)20-13-5-3-2-4-6-13/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyLIHPTTYLHHTEGP-HNNXBMFYSA-N
MW306.81 g/mol
LogP4.44
Rot. Bonds5

About (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid

(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 100538531) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
PubChem CID100538531
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
SMILESCc1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C16H15ClO2S/c1-11-7-8-12(9-14(11)17)10-15(16(18)19)20-13-5-3-2-4-6-13/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyLIHPTTYLHHTEGP-HNNXBMFYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133245039
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid (CID 100538531) is (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid is Cc1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is LIHPTTYLHHTEGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-11-7-8-12(9-14(11)17)10-15(16(18)19)20-13-5-3-2-4-6-13/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid?
(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 306.81 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 100538531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).