2-(benzylsulfanylmethyl)-5-phenylpentanoic acid

C19H22O2S — CID 18533017

IUPAC2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C19H22O2S/c20-19(21)18(13-7-12-16-8-3-1-4-9-16)15-22-14-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,20,21)
InChIKeyWEHIQENCAZPXLL-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.64
Rot. Bonds9

About 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid

2-(benzylsulfanylmethyl)-5-phenylpentanoic acid (PubChem CID 18533017) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
PubChem CID18533017
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C19H22O2S/c20-19(21)18(13-7-12-16-8-3-1-4-9-16)15-22-14-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,20,21)
InChIKeyWEHIQENCAZPXLL-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
CID 18533076
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
(2S)-2,5-diphenylpentanoic acid
CID 7054365
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid?
The IUPAC name of 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid (CID 18533017) is 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid?
The canonical SMILES for 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid is O=C(O)C(CCCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid?
The InChIKey is WEHIQENCAZPXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c20-19(21)18(13-7-12-16-8-3-1-4-9-16)15-22-14-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,20,21).
What are the key properties of 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid?
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid has a molecular weight of 314.45 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-5-phenylpentanoic acid is sourced from PubChem (CID 18533017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).