5-(1H-imidazol-2-ylsulfanyl)pentanoic acid

C8H12N2O2S — CID 107778975

IUPAC5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSc1ncc[nH]1
InChIInChI=1S/C8H12N2O2S/c11-7(12)3-1-2-6-13-8-9-4-5-10-8/h4-5H,1-3,6H2,(H,9,10)(H,11,12)
InChIKeyGTUZTJDRYKHTKX-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.76
Rot. Bonds6

About 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid

5-(1H-imidazol-2-ylsulfanyl)pentanoic acid (PubChem CID 107778975) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
PubChem CID107778975
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSc1ncc[nH]1
InChIInChI=1S/C8H12N2O2S/c11-7(12)3-1-2-6-13-8-9-4-5-10-8/h4-5H,1-3,6H2,(H,9,10)(H,11,12)
InChIKeyGTUZTJDRYKHTKX-UHFFFAOYSA-N
XLogP1.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
CID 107782738
N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
CID 107779663
2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid
CID 107778961
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid?
The IUPAC name of 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid (CID 107778975) is 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid is O=C(O)CCCCSc1ncc[nH]1.
What is the InChIKey of 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid?
The InChIKey is GTUZTJDRYKHTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-7(12)3-1-2-6-13-8-9-4-5-10-8/h4-5H,1-3,6H2,(H,9,10)(H,11,12).
What are the key properties of 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid?
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 107778975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).