2-phenyl-3-sulfanylbutanoic acid

C10H12O2S — CID 22460484

IUPAC2-phenyl-3-sulfanylbutanoic acid
SMILESCC(S)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12O2S/c1-7(13)9(10(11)12)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,11,12)
InChIKeyDBMDJCFJKFCQTG-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.17
Rot. Bonds3

About 2-phenyl-3-sulfanylbutanoic acid

2-phenyl-3-sulfanylbutanoic acid (PubChem CID 22460484) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-phenyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-phenyl-3-sulfanylbutanoic acid
PubChem CID22460484
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-phenyl-3-sulfanylbutanoic acid
SMILESCC(S)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12O2S/c1-7(13)9(10(11)12)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,11,12)
InChIKeyDBMDJCFJKFCQTG-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.17
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

(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
2-methyl-3-phenylbutanoic acid
CID 29759
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
2-bromo-3-phenylbutanedioic acid
CID 18967008
(2R,3R)-N,N',2-trimethyl-3-phenylbutanediamide
CID 15177727
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
2-methyl-3-phenyl-4-sulfanylbutanoic acid
CID 174651583

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-phenyl-3-sulfanylbutanoic acid (CID 22460484) is 2-phenyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-phenyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-phenyl-3-sulfanylbutanoic acid is CC(S)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-sulfanylbutanoic acid?
The InChIKey is DBMDJCFJKFCQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7(13)9(10(11)12)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,11,12).
What are the key properties of 2-phenyl-3-sulfanylbutanoic acid?
2-phenyl-3-sulfanylbutanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 22460484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).