(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

C18H20O2S — CID 100527551

IUPAC(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(S[C@H](Cc2cc(C)ccc2C)C(=O)O)cc1
InChIInChI=1S/C18H20O2S/c1-12-5-8-16(9-6-12)21-17(18(19)20)11-15-10-13(2)4-7-14(15)3/h4-10,17H,11H2,1-3H3,(H,19,20)/t17-/m1/s1
InChIKeyMSICHEQSOCSZHM-QGZVFWFLSA-N
MW300.42 g/mol
LogP4.40
Rot. Bonds5

About (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 100527551) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID100527551
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(S[C@H](Cc2cc(C)ccc2C)C(=O)O)cc1
InChIInChI=1S/C18H20O2S/c1-12-5-8-16(9-6-12)21-17(18(19)20)11-15-10-13(2)4-7-14(15)3/h4-10,17H,11H2,1-3H3,(H,19,20)/t17-/m1/s1
InChIKeyMSICHEQSOCSZHM-QGZVFWFLSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133245039
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536619
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
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (CID 100527551) is (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is Cc1ccc(S[C@H](Cc2cc(C)ccc2C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is MSICHEQSOCSZHM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20O2S/c1-12-5-8-16(9-6-12)21-17(18(19)20)11-15-10-13(2)4-7-14(15)3/h4-10,17H,11H2,1-3H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 300.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 100527551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).