2-(3-sulfanylphenyl)butanoic acid

C10H12O2S — CID 22341621

IUPAC2-(3-sulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cccc(S)c1
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)7-4-3-5-8(13)6-7/h3-6,9,13H,2H2,1H3,(H,11,12)
InChIKeyYRNILWARYZYOSZ-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.55
Rot. Bonds3

About 2-(3-sulfanylphenyl)butanoic acid

2-(3-sulfanylphenyl)butanoic acid (PubChem CID 22341621) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(3-sulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-sulfanylphenyl)butanoic acid
PubChem CID22341621
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(3-sulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cccc(S)c1
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)7-4-3-5-8(13)6-7/h3-6,9,13H,2H2,1H3,(H,11,12)
InChIKeyYRNILWARYZYOSZ-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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-(3-sulfanylphenyl)decanoic acid
CID 150411220
2-(3-propylphenyl)butanoic acid
CID 116545486
2-(3-(125I)iodophenyl)butanoic acid
CID 13147476
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-(3-propoxyphenyl)butanoic acid
CID 54432962
2-naphthalen-2-ylbutanoic acid
CID 27266
2-[3-(ethoxyamino)phenyl]butanoic acid
CID 176990495
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
CID 155066506
2-[3-(oxolan-3-yl)phenyl]butanoic acid
CID 171058887

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylphenyl)butanoic acid?
The IUPAC name of 2-(3-sulfanylphenyl)butanoic acid (CID 22341621) is 2-(3-sulfanylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-sulfanylphenyl)butanoic acid?
The canonical SMILES for 2-(3-sulfanylphenyl)butanoic acid is CCC(C(=O)O)c1cccc(S)c1.
What is the InChIKey of 2-(3-sulfanylphenyl)butanoic acid?
The InChIKey is YRNILWARYZYOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-9(10(11)12)7-4-3-5-8(13)6-7/h3-6,9,13H,2H2,1H3,(H,11,12).
What are the key properties of 2-(3-sulfanylphenyl)butanoic acid?
2-(3-sulfanylphenyl)butanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylphenyl)butanoic acid is sourced from PubChem (CID 22341621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).