2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid

C18H20O2S — CID 79227289

IUPAC2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
SMILESCc1ccccc1CC(CCSc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O2S/c1-14-7-5-6-8-15(14)13-16(18(19)20)11-12-21-17-9-3-2-4-10-17/h2-10,16H,11-13H2,1H3,(H,19,20)
InChIKeyKBINLCSOIXELTN-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.42
Rot. Bonds7

About 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid

2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid (PubChem CID 79227289) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
PubChem CID79227289
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
SMILESCc1ccccc1CC(CCSc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O2S/c1-14-7-5-6-8-15(14)13-16(18(19)20)11-12-21-17-9-3-2-4-10-17/h2-10,16H,11-13H2,1H3,(H,19,20)
InChIKeyKBINLCSOIXELTN-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
CID 104680987
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
CID 79418739
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
2-[(2-methylphenyl)methyl]-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005013

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid (CID 79227289) is 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid is Cc1ccccc1CC(CCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid?
The InChIKey is KBINLCSOIXELTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14-7-5-6-8-15(14)13-16(18(19)20)11-12-21-17-9-3-2-4-10-17/h2-10,16H,11-13H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid?
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid has a molecular weight of 300.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 79227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).