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

C15H13ClO2S — CID 100534047

IUPAC(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Cl)c1)Sc1ccccc1
InChIInChI=1S/C15H13ClO2S/c16-12-6-4-5-11(9-12)10-14(15(17)18)19-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyMOHXSANETXEYEF-AWEZNQCLSA-N
MW292.79 g/mol
LogP4.13
Rot. Bonds5

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

(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 100534047) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
PubChem CID100534047
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Cl)c1)Sc1ccccc1
InChIInChI=1S/C15H13ClO2S/c16-12-6-4-5-11(9-12)10-14(15(17)18)19-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyMOHXSANETXEYEF-AWEZNQCLSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100538531
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid (CID 100534047) is (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid is O=C(O)[C@H](Cc1cccc(Cl)c1)Sc1ccccc1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is MOHXSANETXEYEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13ClO2S/c16-12-6-4-5-11(9-12)10-14(15(17)18)19-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid?
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 292.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 100534047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).