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

C5H6N2O2S2 — CID 20579245

IUPAC2-(1H-imidazol-2-yldisulfanyl)acetic acid
SMILESO=C(O)CSSc1ncc[nH]1
InChIInChI=1S/C5H6N2O2S2/c8-4(9)3-10-11-5-6-1-2-7-5/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyKEMKYFIVYXKLEI-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.23
Rot. Bonds4

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

2-(1H-imidazol-2-yldisulfanyl)acetic acid (PubChem CID 20579245) has the molecular formula C5H6N2O2S2 and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yldisulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-yldisulfanyl)acetic acid
PubChem CID20579245
Molecular FormulaC5H6N2O2S2
Molecular Weight190.25 g/mol
Exact Mass189.99
IUPAC Name2-(1H-imidazol-2-yldisulfanyl)acetic acid
SMILESO=C(O)CSSc1ncc[nH]1
InChIInChI=1S/C5H6N2O2S2/c8-4(9)3-10-11-5-6-1-2-7-5/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyKEMKYFIVYXKLEI-UHFFFAOYSA-N
XLogP1.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Px-12
CID 219104
3-(1H-imidazol-2-yldisulfanyl)butan-2-ol
CID 10219889
Imidazole acetate
CID 18411416
2-[[(2R)-butan-2-yl]disulfanyl]-1H-imidazole
CID 86308851
n-Butyl 2-imidazolyl disulfide
CID 132362
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-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole
CID 86310815
2-(1H-imidazol-2-ylamino)acetic acid
CID 17936813
2-(1H-imidazol-2-ylsulfanyl)ethan-1-ol
CID 18917215
Imidazole oxalate
CID 19829572

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yldisulfanyl)acetic acid?
The IUPAC name of 2-(1H-imidazol-2-yldisulfanyl)acetic acid (CID 20579245) is 2-(1H-imidazol-2-yldisulfanyl)acetic acid.
What is the SMILES notation for 2-(1H-imidazol-2-yldisulfanyl)acetic acid?
The canonical SMILES for 2-(1H-imidazol-2-yldisulfanyl)acetic acid is O=C(O)CSSc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-yldisulfanyl)acetic acid?
The InChIKey is KEMKYFIVYXKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S2/c8-4(9)3-10-11-5-6-1-2-7-5/h1-2H,3H2,(H,6,7)(H,8,9).
What are the key properties of 2-(1H-imidazol-2-yldisulfanyl)acetic acid?
2-(1H-imidazol-2-yldisulfanyl)acetic acid has a molecular weight of 190.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yldisulfanyl)acetic acid is sourced from PubChem (CID 20579245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).