3-sulfanyl-1H-imidazol-3-ium-4-ol

C3H5N2OS+ — CID 57158694

IUPAC3-sulfanyl-1H-imidazol-3-ium-4-ol
SMILESOc1c[nH]c[n+]1S
InChIInChI=1S/C3H4N2OS/c6-3-1-4-2-5(3)7/h1-2,6-7H/p+1
InChIKeyVAPSXDOXMCJAHN-UHFFFAOYSA-O
MW117.15 g/mol
LogP-0.30
Rot. Bonds

About 3-sulfanyl-1H-imidazol-3-ium-4-ol

3-sulfanyl-1H-imidazol-3-ium-4-ol (PubChem CID 57158694) has the molecular formula C3H5N2OS+ and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-sulfanyl-1H-imidazol-3-ium-4-ol.

Molecular Properties

Compound Name3-sulfanyl-1H-imidazol-3-ium-4-ol
PubChem CID57158694
Molecular FormulaC3H5N2OS+
Molecular Weight117.15 g/mol
Exact Mass117.01
IUPAC Name3-sulfanyl-1H-imidazol-3-ium-4-ol
SMILESOc1c[nH]c[n+]1S
InChIInChI=1S/C3H4N2OS/c6-3-1-4-2-5(3)7/h1-2,6-7H/p+1
InChIKeyVAPSXDOXMCJAHN-UHFFFAOYSA-O
XLogP-0.30
TPSA39.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1H-imidazol-3-ium-4-ol?
The IUPAC name of 3-sulfanyl-1H-imidazol-3-ium-4-ol (CID 57158694) is 3-sulfanyl-1H-imidazol-3-ium-4-ol.
What is the SMILES notation for 3-sulfanyl-1H-imidazol-3-ium-4-ol?
The canonical SMILES for 3-sulfanyl-1H-imidazol-3-ium-4-ol is Oc1c[nH]c[n+]1S.
What is the InChIKey of 3-sulfanyl-1H-imidazol-3-ium-4-ol?
The InChIKey is VAPSXDOXMCJAHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N2OS/c6-3-1-4-2-5(3)7/h1-2,6-7H/p+1.
What are the key properties of 3-sulfanyl-1H-imidazol-3-ium-4-ol?
3-sulfanyl-1H-imidazol-3-ium-4-ol has a molecular weight of 117.15 g/mol, XLogP of -0.30, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1H-imidazol-3-ium-4-ol is sourced from PubChem (CID 57158694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).