2-benzyl-3-sulfanylpentanoic acid

C12H16O2S — CID 22648793

IUPAC2-benzyl-3-sulfanylpentanoic acid
SMILESCCC(S)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-2-11(15)10(12(13)14)8-9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14)
InChIKeyTWDMUASLJTXKAN-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.64
Rot. Bonds5

About 2-benzyl-3-sulfanylpentanoic acid

2-benzyl-3-sulfanylpentanoic acid (PubChem CID 22648793) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-benzyl-3-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-benzyl-3-sulfanylpentanoic acid
PubChem CID22648793
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2-benzyl-3-sulfanylpentanoic acid
SMILESCCC(S)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-2-11(15)10(12(13)14)8-9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14)
InChIKeyTWDMUASLJTXKAN-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-sulfanylpentanoic acid
CID 175195304
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-benzyl-3-iodobutanedioic acid
CID 18967028
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
3-benzyl-2-fluoropentanoic acid
CID 81357340
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one
CID 118445215

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-sulfanylpentanoic acid?
The IUPAC name of 2-benzyl-3-sulfanylpentanoic acid (CID 22648793) is 2-benzyl-3-sulfanylpentanoic acid.
What is the SMILES notation for 2-benzyl-3-sulfanylpentanoic acid?
The canonical SMILES for 2-benzyl-3-sulfanylpentanoic acid is CCC(S)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-sulfanylpentanoic acid?
The InChIKey is TWDMUASLJTXKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-11(15)10(12(13)14)8-9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14).
What are the key properties of 2-benzyl-3-sulfanylpentanoic acid?
2-benzyl-3-sulfanylpentanoic acid has a molecular weight of 224.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-sulfanylpentanoic acid is sourced from PubChem (CID 22648793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).