2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid

C5H6N2O3S — CID 90686416

IUPAC2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid
SMILESO=C(O)Cn1cc(O)[nH]c1=S
InChIInChI=1S/C5H6N2O3S/c8-3-1-7(2-4(9)10)5(11)6-3/h1,8H,2H2,(H,6,11)(H,9,10)
InChIKeyLIDHYGCRBJHPEI-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.34
Rot. Bonds2

About 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid

2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid (PubChem CID 90686416) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid
PubChem CID90686416
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid
SMILESO=C(O)Cn1cc(O)[nH]c1=S
InChIInChI=1S/C5H6N2O3S/c8-3-1-7(2-4(9)10)5(11)6-3/h1,8H,2H2,(H,6,11)(H,9,10)
InChIKeyLIDHYGCRBJHPEI-UHFFFAOYSA-N
XLogP0.34
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid?
The IUPAC name of 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid (CID 90686416) is 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid is O=C(O)Cn1cc(O)[nH]c1=S.
What is the InChIKey of 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid?
The InChIKey is LIDHYGCRBJHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c8-3-1-7(2-4(9)10)5(11)6-3/h1,8H,2H2,(H,6,11)(H,9,10).
What are the key properties of 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid?
2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid has a molecular weight of 174.18 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid is sourced from PubChem (CID 90686416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).