2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid

C8H12N2O2S — CID 107778960

IUPAC2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(Sc1ncc[nH]1)C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-5(2)6(7(11)12)13-8-9-3-4-10-8/h3-6H,1-2H3,(H,9,10)(H,11,12)
InChIKeyYWOQCAUXHAEZJE-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.61
Rot. Bonds4

About 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid

2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid (PubChem CID 107778960) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid
PubChem CID107778960
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(Sc1ncc[nH]1)C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-5(2)6(7(11)12)13-8-9-3-4-10-8/h3-6H,1-2H3,(H,9,10)(H,11,12)
InChIKeyYWOQCAUXHAEZJE-UHFFFAOYSA-N
XLogP1.61
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705487
3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid
CID 105355359
2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 107782758
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid
CID 69336680
1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 113244398
3-amino-2-(1H-imidazol-2-ylsulfanyl)-4,4-dimethylpentan-1-ol
CID 107783953
(2R)-N-cyclohexyl-2-(1H-imidazol-2-ylsulfanyl)-N-methylpropanamide
CID 124507045
N-cyclohexyl-2-(1H-imidazol-2-ylsulfanyl)-N-methylpropanamide
CID 122142928
2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
CID 156696952
3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107781988
(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid
CID 18002510

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid (CID 107778960) is 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid is CC(C)C(Sc1ncc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid?
The InChIKey is YWOQCAUXHAEZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5(2)6(7(11)12)13-8-9-3-4-10-8/h3-6H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid?
2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 107778960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).