(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

C17H17ClO2S — CID 100536619

IUPAC(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(S[C@H](Cc2cccc(Cl)c2C)C(=O)O)cc1
InChIInChI=1S/C17H17ClO2S/c1-11-6-8-14(9-7-11)21-16(17(19)20)10-13-4-3-5-15(18)12(13)2/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyNVPLKTUZVFVMMQ-MRXNPFEDSA-N
MW320.84 g/mol
LogP4.74
Rot. Bonds5

About (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 100536619) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID100536619
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(S[C@H](Cc2cccc(Cl)c2C)C(=O)O)cc1
InChIInChI=1S/C17H17ClO2S/c1-11-6-8-14(9-7-11)21-16(17(19)20)10-13-4-3-5-15(18)12(13)2/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyNVPLKTUZVFVMMQ-MRXNPFEDSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100527551
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536256
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
CID 82054505
3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133245039
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
2-chloro-3-(3-chloro-2-methylphenyl)propanamide
CID 82054509
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (CID 100536619) is (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is Cc1ccc(S[C@H](Cc2cccc(Cl)c2C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is NVPLKTUZVFVMMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-11-6-8-14(9-7-11)21-16(17(19)20)10-13-4-3-5-15(18)12(13)2/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 320.84 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 100536619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).