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

C18H20O2S — CID 133245039

IUPAC3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(Cc2ccc(C)c(C)c2)C(=O)O)cc1
InChIInChI=1S/C18H20O2S/c1-12-4-8-16(9-5-12)21-17(18(19)20)11-15-7-6-13(2)14(3)10-15/h4-10,17H,11H2,1-3H3,(H,19,20)
InChIKeyBCUQPPASHNMWMF-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.40
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 133245039) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID133245039
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(Cc2ccc(C)c(C)c2)C(=O)O)cc1
InChIInChI=1S/C18H20O2S/c1-12-4-8-16(9-5-12)21-17(18(19)20)11-15-7-6-13(2)14(3)10-15/h4-10,17H,11H2,1-3H3,(H,19,20)
InChIKeyBCUQPPASHNMWMF-UHFFFAOYSA-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

(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100527551
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100538531
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (CID 133245039) is 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is Cc1ccc(SC(Cc2ccc(C)c(C)c2)C(=O)O)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is BCUQPPASHNMWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-12-4-8-16(9-5-12)21-17(18(19)20)11-15-7-6-13(2)14(3)10-15/h4-10,17H,11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
3-(3,4-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 3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 133245039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).