(4-bromo-1,3-thiazol-2-yl)methanesulfinate

C4H3BrNO2S2- — CID 174892984

IUPAC(4-bromo-1,3-thiazol-2-yl)methanesulfinate
SMILESO=S([O-])Cc1nc(Br)cs1
InChIInChI=1S/C4H4BrNO2S2/c5-3-1-9-4(6-3)2-10(7)8/h1H,2H2,(H,7,8)/p-1
InChIKeyGTUMSTZTGLOTIF-UHFFFAOYSA-M
MW241.11 g/mol
LogP1.28
Rot. Bonds2

About (4-bromo-1,3-thiazol-2-yl)methanesulfinate

(4-bromo-1,3-thiazol-2-yl)methanesulfinate (PubChem CID 174892984) has the molecular formula C4H3BrNO2S2- and a molecular weight of 241.11 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl)methanesulfinate.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl)methanesulfinate
PubChem CID174892984
Molecular FormulaC4H3BrNO2S2-
Molecular Weight241.11 g/mol
Exact Mass239.88
IUPAC Name(4-bromo-1,3-thiazol-2-yl)methanesulfinate
SMILESO=S([O-])Cc1nc(Br)cs1
InChIInChI=1S/C4H4BrNO2S2/c5-3-1-9-4(6-3)2-10(7)8/h1H,2H2,(H,7,8)/p-1
InChIKeyGTUMSTZTGLOTIF-UHFFFAOYSA-M
XLogP1.28
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 51.28
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 (4-bromo-1,3-thiazol-2-yl)methanesulfinate?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl)methanesulfinate (CID 174892984) is (4-bromo-1,3-thiazol-2-yl)methanesulfinate.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl)methanesulfinate?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl)methanesulfinate is O=S([O-])Cc1nc(Br)cs1.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl)methanesulfinate?
The InChIKey is GTUMSTZTGLOTIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4BrNO2S2/c5-3-1-9-4(6-3)2-10(7)8/h1H,2H2,(H,7,8)/p-1.
What are the key properties of (4-bromo-1,3-thiazol-2-yl)methanesulfinate?
(4-bromo-1,3-thiazol-2-yl)methanesulfinate has a molecular weight of 241.11 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-thiazol-2-yl)methanesulfinate is sourced from PubChem (CID 174892984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).