3-methyl-2-sulfidoimidazol-4-olate

C4H4N2OS-2 — CID 58957441

IUPAC3-methyl-2-sulfidoimidazol-4-olate
SMILESCn1c([O-])cnc1[S-]
InChIInChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2,7H,1H3,(H,5,8)/p-2
InChIKeyJKPHQMQYCLQIBL-UHFFFAOYSA-L
MW128.16 g/mol
LogP-0.60
Rot. Bonds

About 3-methyl-2-sulfidoimidazol-4-olate

3-methyl-2-sulfidoimidazol-4-olate (PubChem CID 58957441) has the molecular formula C4H4N2OS-2 and a molecular weight of 128.16 g/mol. Its IUPAC name is 3-methyl-2-sulfidoimidazol-4-olate.

Molecular Properties

Compound Name3-methyl-2-sulfidoimidazol-4-olate
PubChem CID58957441
Molecular FormulaC4H4N2OS-2
Molecular Weight128.16 g/mol
Exact Mass128.01
IUPAC Name3-methyl-2-sulfidoimidazol-4-olate
SMILESCn1c([O-])cnc1[S-]
InChIInChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2,7H,1H3,(H,5,8)/p-2
InChIKeyJKPHQMQYCLQIBL-UHFFFAOYSA-L
XLogP-0.60
TPSA40.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfidoimidazol-4-olate?
The IUPAC name of 3-methyl-2-sulfidoimidazol-4-olate (CID 58957441) is 3-methyl-2-sulfidoimidazol-4-olate.
What is the SMILES notation for 3-methyl-2-sulfidoimidazol-4-olate?
The canonical SMILES for 3-methyl-2-sulfidoimidazol-4-olate is Cn1c([O-])cnc1[S-].
What is the InChIKey of 3-methyl-2-sulfidoimidazol-4-olate?
The InChIKey is JKPHQMQYCLQIBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2,7H,1H3,(H,5,8)/p-2.
What are the key properties of 3-methyl-2-sulfidoimidazol-4-olate?
3-methyl-2-sulfidoimidazol-4-olate has a molecular weight of 128.16 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfidoimidazol-4-olate is sourced from PubChem (CID 58957441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).