2-(2-phenylsulfanylethyl)pentanoic acid

C13H18O2S — CID 79228431

IUPAC2-(2-phenylsulfanylethyl)pentanoic acid
SMILESCCCC(CCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-2-6-11(13(14)15)9-10-16-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,14,15)
InChIKeyOMFFYYLNOWHIRV-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.67
Rot. Bonds7

About 2-(2-phenylsulfanylethyl)pentanoic acid

2-(2-phenylsulfanylethyl)pentanoic acid (PubChem CID 79228431) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)pentanoic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)pentanoic acid
PubChem CID79228431
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(2-phenylsulfanylethyl)pentanoic acid
SMILESCCCC(CCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-2-6-11(13(14)15)9-10-16-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,14,15)
InChIKeyOMFFYYLNOWHIRV-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
CID 104680987
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
4-methyl-6-phenylsulfanylhexan-3-one
CID 79228513
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
2-amino-N-(2-phenylsulfanylethyl)pentanamide;hydrochloride
CID 119272252
3-(chloromethyl)pentylsulfanylbenzene
CID 79224283
2-amino-4-phenylsulfanylbutanamide
CID 63033398
2-hydroxybenzamide;2-propylpentanoic acid
CID 21127409
N-ethyl-2-(2-phenylsulfanylethyl)pentan-1-amine
CID 79228872
4-phenylsulfanyl-2-(propylamino)butan-1-ol
CID 64821081
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
2-ethyl-3-hydroxy-N-methyl-N-phenyl-5-phenylsulfanylpentanamide
CID 86107530

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)pentanoic acid?
The IUPAC name of 2-(2-phenylsulfanylethyl)pentanoic acid (CID 79228431) is 2-(2-phenylsulfanylethyl)pentanoic acid.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)pentanoic acid?
The canonical SMILES for 2-(2-phenylsulfanylethyl)pentanoic acid is CCCC(CCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylsulfanylethyl)pentanoic acid?
The InChIKey is OMFFYYLNOWHIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-6-11(13(14)15)9-10-16-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,14,15).
What are the key properties of 2-(2-phenylsulfanylethyl)pentanoic acid?
2-(2-phenylsulfanylethyl)pentanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)pentanoic acid is sourced from PubChem (CID 79228431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).