1,2-dihydroimidazol-3-ylmethanesulfinate

C4H7N2O2S- — CID 174805495

IUPAC1,2-dihydroimidazol-3-ylmethanesulfinate
SMILESO=S([O-])CN1C=CNC1
InChIInChI=1S/C4H8N2O2S/c7-9(8)4-6-2-1-5-3-6/h1-2,5H,3-4H2,(H,7,8)/p-1
InChIKeyKGUJZSCCGHIMFH-UHFFFAOYSA-M
MW147.18 g/mol
LogP-0.84
Rot. Bonds2

About 1,2-dihydroimidazol-3-ylmethanesulfinate

1,2-dihydroimidazol-3-ylmethanesulfinate (PubChem CID 174805495) has the molecular formula C4H7N2O2S- and a molecular weight of 147.18 g/mol. Its IUPAC name is 1,2-dihydroimidazol-3-ylmethanesulfinate.

Molecular Properties

Compound Name1,2-dihydroimidazol-3-ylmethanesulfinate
PubChem CID174805495
Molecular FormulaC4H7N2O2S-
Molecular Weight147.18 g/mol
Exact Mass147.02
IUPAC Name1,2-dihydroimidazol-3-ylmethanesulfinate
SMILESO=S([O-])CN1C=CNC1
InChIInChI=1S/C4H8N2O2S/c7-9(8)4-6-2-1-5-3-6/h1-2,5H,3-4H2,(H,7,8)/p-1
InChIKeyKGUJZSCCGHIMFH-UHFFFAOYSA-M
XLogP-0.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroimidazol-3-ylmethanesulfinate?
The IUPAC name of 1,2-dihydroimidazol-3-ylmethanesulfinate (CID 174805495) is 1,2-dihydroimidazol-3-ylmethanesulfinate.
What is the SMILES notation for 1,2-dihydroimidazol-3-ylmethanesulfinate?
The canonical SMILES for 1,2-dihydroimidazol-3-ylmethanesulfinate is O=S([O-])CN1C=CNC1.
What is the InChIKey of 1,2-dihydroimidazol-3-ylmethanesulfinate?
The InChIKey is KGUJZSCCGHIMFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N2O2S/c7-9(8)4-6-2-1-5-3-6/h1-2,5H,3-4H2,(H,7,8)/p-1.
What are the key properties of 1,2-dihydroimidazol-3-ylmethanesulfinate?
1,2-dihydroimidazol-3-ylmethanesulfinate has a molecular weight of 147.18 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroimidazol-3-ylmethanesulfinate is sourced from PubChem (CID 174805495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).