4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid

C13H14N2O2S — CID 5233179

IUPAC4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nccn1-c1ccccc1
InChIInChI=1S/C13H14N2O2S/c16-12(17)7-4-10-18-13-14-8-9-15(13)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,16,17)
InChIKeyFCUPONCNIOMGGE-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.83
Rot. Bonds6

About 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid

4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid (PubChem CID 5233179) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
PubChem CID5233179
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nccn1-c1ccccc1
InChIInChI=1S/C13H14N2O2S/c16-12(17)7-4-10-18-13-14-8-9-15(13)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,16,17)
InChIKeyFCUPONCNIOMGGE-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
CID 3849132
1-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazole
CID 1484823
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
CID 82133298
5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
CID 134005509
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063549
1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
CID 34848843
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylethanol
CID 82129775
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylethanol
CID 82129265
2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 5071095

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid (CID 5233179) is 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid is O=C(O)CCCSc1nccn1-c1ccccc1.
What is the InChIKey of 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid?
The InChIKey is FCUPONCNIOMGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12(17)7-4-10-18-13-14-8-9-15(13)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,16,17).
What are the key properties of 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid?
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 5233179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).