(1-methylimidazol-4-yl) methanesulfinate

C5H8N2O2S — CID 54056084

IUPAC(1-methylimidazol-4-yl) methanesulfinate
SMILESCn1cnc(OS(C)=O)c1
InChIInChI=1S/C5H8N2O2S/c1-7-3-5(6-4-7)9-10(2)8/h3-4H,1-2H3
InChIKeyLWIWUJNHRSIVDV-UHFFFAOYSA-N
MW160.20 g/mol
LogP0.09
Rot. Bonds2

About (1-methylimidazol-4-yl) methanesulfinate

(1-methylimidazol-4-yl) methanesulfinate (PubChem CID 54056084) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) methanesulfinate.

Molecular Properties

Compound Name(1-methylimidazol-4-yl) methanesulfinate
PubChem CID54056084
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name(1-methylimidazol-4-yl) methanesulfinate
SMILESCn1cnc(OS(C)=O)c1
InChIInChI=1S/C5H8N2O2S/c1-7-3-5(6-4-7)9-10(2)8/h3-4H,1-2H3
InChIKeyLWIWUJNHRSIVDV-UHFFFAOYSA-N
XLogP0.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) methanesulfinate?
The IUPAC name of (1-methylimidazol-4-yl) methanesulfinate (CID 54056084) is (1-methylimidazol-4-yl) methanesulfinate.
What is the SMILES notation for (1-methylimidazol-4-yl) methanesulfinate?
The canonical SMILES for (1-methylimidazol-4-yl) methanesulfinate is Cn1cnc(OS(C)=O)c1.
What is the InChIKey of (1-methylimidazol-4-yl) methanesulfinate?
The InChIKey is LWIWUJNHRSIVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-7-3-5(6-4-7)9-10(2)8/h3-4H,1-2H3.
What are the key properties of (1-methylimidazol-4-yl) methanesulfinate?
(1-methylimidazol-4-yl) methanesulfinate has a molecular weight of 160.20 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl) methanesulfinate is sourced from PubChem (CID 54056084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).