2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid

C17H18O2S — CID 79435988

IUPAC2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
SMILESCc1ccc(C(CCSc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18O2S/c1-13-7-9-14(10-8-13)16(17(18)19)11-12-20-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,18,19)
InChIKeyWTTGXXXBJRBHFM-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.35
Rot. Bonds6

About 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid

2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid (PubChem CID 79435988) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
PubChem CID79435988
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
SMILESCc1ccc(C(CCSc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18O2S/c1-13-7-9-14(10-8-13)16(17(18)19)11-12-20-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,18,19)
InChIKeyWTTGXXXBJRBHFM-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
N-[(4-methylphenyl)-phenylmethyl]-3-phenylsulfanylpropanamide
CID 16549377
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
CID 105353049
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
2-(methylamino)-4-(4-methylphenyl)sulfanylbutanamide
CID 63034830
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid?
The IUPAC name of 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid (CID 79435988) is 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid is Cc1ccc(C(CCSc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid?
The InChIKey is WTTGXXXBJRBHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13-7-9-14(10-8-13)16(17(18)19)11-12-20-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,18,19).
What are the key properties of 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid?
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid has a molecular weight of 286.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 79435988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).