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

C16H16O2S — CID 100525281

IUPAC(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
SMILESCc1cccc(C[C@H](Sc2ccccc2)C(=O)O)c1
InChIInChI=1S/C16H16O2S/c1-12-6-5-7-13(10-12)11-15(16(17)18)19-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyYDBYLHWRFRVBIN-HNNXBMFYSA-N
MW272.37 g/mol
LogP3.78
Rot. Bonds5

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

(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 100525281) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
PubChem CID100525281
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
SMILESCc1cccc(C[C@H](Sc2ccccc2)C(=O)O)c1
InChIInChI=1S/C16H16O2S/c1-12-6-5-7-13(10-12)11-15(16(17)18)19-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyYDBYLHWRFRVBIN-HNNXBMFYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.78
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-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100538531
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133245039
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid (CID 100525281) is (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid is Cc1cccc(C[C@H](Sc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is YDBYLHWRFRVBIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-6-5-7-13(10-12)11-15(16(17)18)19-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid?
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 100525281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).