(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid

C15H12BrClO2S — CID 100535033

IUPAC(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Br)c1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClO2S/c16-11-3-1-2-10(8-11)9-14(15(18)19)20-13-6-4-12(17)5-7-13/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyRRABFEHQBOXPTH-AWEZNQCLSA-N
MW371.68 g/mol
LogP4.89
Rot. Bonds5

About (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid

(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid (PubChem CID 100535033) has the molecular formula C15H12BrClO2S and a molecular weight of 371.68 g/mol. Its IUPAC name is (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
PubChem CID100535033
Molecular FormulaC15H12BrClO2S
Molecular Weight371.68 g/mol
Exact Mass369.94
IUPAC Name(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Br)c1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClO2S/c16-11-3-1-2-10(8-11)9-14(15(18)19)20-13-6-4-12(17)5-7-13/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyRRABFEHQBOXPTH-AWEZNQCLSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
CID 60625566
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 55595422
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid (CID 100535033) is (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid is O=C(O)[C@H](Cc1cccc(Br)c1)Sc1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is RRABFEHQBOXPTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12BrClO2S/c16-11-3-1-2-10(8-11)9-14(15(18)19)20-13-6-4-12(17)5-7-13/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 371.68 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 100535033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).