2-(4-sulfanylphenyl)butanoic acid

C10H12O2S — CID 19823895

IUPAC2-(4-sulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(S)cc1
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)7-3-5-8(13)6-4-7/h3-6,9,13H,2H2,1H3,(H,11,12)
InChIKeyNEJQFNAWNQKPHV-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.55
Rot. Bonds3

About 2-(4-sulfanylphenyl)butanoic acid

2-(4-sulfanylphenyl)butanoic acid (PubChem CID 19823895) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(4-sulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-sulfanylphenyl)butanoic acid
PubChem CID19823895
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(4-sulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(S)cc1
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)7-3-5-8(13)6-4-7/h3-6,9,13H,2H2,1H3,(H,11,12)
InChIKeyNEJQFNAWNQKPHV-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

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-(3-sulfanylphenyl)butanoic acid
CID 22341621
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
CID 141489530
2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
CID 70571817
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid
CID 69059196
2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
CID 113428088
(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylphenyl)butanoic acid?
The IUPAC name of 2-(4-sulfanylphenyl)butanoic acid (CID 19823895) is 2-(4-sulfanylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-sulfanylphenyl)butanoic acid?
The canonical SMILES for 2-(4-sulfanylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(S)cc1.
What is the InChIKey of 2-(4-sulfanylphenyl)butanoic acid?
The InChIKey is NEJQFNAWNQKPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-9(10(11)12)7-3-5-8(13)6-4-7/h3-6,9,13H,2H2,1H3,(H,11,12).
What are the key properties of 2-(4-sulfanylphenyl)butanoic acid?
2-(4-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-(4-sulfanylphenyl)butanoic acid is sourced from PubChem (CID 19823895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).