2-methyl-1,3-thiazole-5-sulfinate

C4H4NO2S2- — CID 67765382

IUPAC2-methyl-1,3-thiazole-5-sulfinate
SMILESCc1ncc(S(=O)[O-])s1
InChIInChI=1S/C4H5NO2S2/c1-3-5-2-4(8-3)9(6)7/h2H,1H3,(H,6,7)/p-1
InChIKeyKLQNXQZKKPJLKR-UHFFFAOYSA-M
MW162.22 g/mol
LogP0.69
Rot. Bonds1

About 2-methyl-1,3-thiazole-5-sulfinate

2-methyl-1,3-thiazole-5-sulfinate (PubChem CID 67765382) has the molecular formula C4H4NO2S2- and a molecular weight of 162.22 g/mol. Its IUPAC name is 2-methyl-1,3-thiazole-5-sulfinate.

Molecular Properties

Compound Name2-methyl-1,3-thiazole-5-sulfinate
PubChem CID67765382
Molecular FormulaC4H4NO2S2-
Molecular Weight162.22 g/mol
Exact Mass161.97
IUPAC Name2-methyl-1,3-thiazole-5-sulfinate
SMILESCc1ncc(S(=O)[O-])s1
InChIInChI=1S/C4H5NO2S2/c1-3-5-2-4(8-3)9(6)7/h2H,1H3,(H,6,7)/p-1
InChIKeyKLQNXQZKKPJLKR-UHFFFAOYSA-M
XLogP0.69
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
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 2-methyl-1,3-thiazole-5-sulfinate?
The IUPAC name of 2-methyl-1,3-thiazole-5-sulfinate (CID 67765382) is 2-methyl-1,3-thiazole-5-sulfinate.
What is the SMILES notation for 2-methyl-1,3-thiazole-5-sulfinate?
The canonical SMILES for 2-methyl-1,3-thiazole-5-sulfinate is Cc1ncc(S(=O)[O-])s1.
What is the InChIKey of 2-methyl-1,3-thiazole-5-sulfinate?
The InChIKey is KLQNXQZKKPJLKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO2S2/c1-3-5-2-4(8-3)9(6)7/h2H,1H3,(H,6,7)/p-1.
What are the key properties of 2-methyl-1,3-thiazole-5-sulfinate?
2-methyl-1,3-thiazole-5-sulfinate has a molecular weight of 162.22 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-thiazole-5-sulfinate is sourced from PubChem (CID 67765382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).