2-(1H-imidazol-2-ylsulfanyl)acetic acid

C5H6N2O2S — CID 68989223

IUPAC2-(1H-imidazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncc[nH]1
InChIInChI=1S/C5H6N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyOQRLGPLWURWNNT-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.59
Rot. Bonds3

About 2-(1H-imidazol-2-ylsulfanyl)acetic acid

2-(1H-imidazol-2-ylsulfanyl)acetic acid (PubChem CID 68989223) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)acetic acid
PubChem CID68989223
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncc[nH]1
InChIInChI=1S/C5H6N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyOQRLGPLWURWNNT-UHFFFAOYSA-N
XLogP0.59
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Imidazole acetate
CID 18411416
N,N-diethyl-2-(1H-imidazol-2-ylsulfanyl)acetamide
CID 71870821
2-(1H-imidazol-2-ylamino)acetic acid
CID 17936813
Methanol, (1H-imidazol-2-ylthio)-
CID 149050
1H-imidazole 2,2,2-trifluoroacetate
CID 24209753
2-(((1H-imidazol-2-yl)methyl)sulfanyl)acetic acid hydrochloride
CID 54592697
2-(1H-imidazol-2-ylsulfanyl)ethan-1-ol
CID 18917215
(2-Imidazolylthio)acetamide
CID 21441477
Imidazole carbonate
CID 22179112
2-Formylmethyl-thioimidazole
CID 57033997
Imidazole acetic acid hydrochloride
CID 67336716
Imidazolium bicarbonate
CID 68737635

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)acetic acid?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)acetic acid (CID 68989223) is 2-(1H-imidazol-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)acetic acid is O=C(O)CSc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)acetic acid?
The InChIKey is OQRLGPLWURWNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-2H,3H2,(H,6,7)(H,8,9).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)acetic acid?
2-(1H-imidazol-2-ylsulfanyl)acetic acid has a molecular weight of 158.18 g/mol, XLogP of 0.59, 3 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)acetic acid is sourced from PubChem (CID 68989223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).