4-bromo-2-methyl-1,2-thiazol-3-one

C4H4BrNOS — CID 13013774

IUPAC4-bromo-2-methyl-1,2-thiazol-3-one
SMILESCn1scc(Br)c1=O
InChIInChI=1S/C4H4BrNOS/c1-6-4(7)3(5)2-8-6/h2H,1H3
InChIKeyPRIJDALNOVDQCY-UHFFFAOYSA-N
MW194.05 g/mol
LogP1.21
Rot. Bonds

About 4-bromo-2-methyl-1,2-thiazol-3-one

4-bromo-2-methyl-1,2-thiazol-3-one (PubChem CID 13013774) has the molecular formula C4H4BrNOS and a molecular weight of 194.05 g/mol. Its IUPAC name is 4-bromo-2-methyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-1,2-thiazol-3-one
PubChem CID13013774
Molecular FormulaC4H4BrNOS
Molecular Weight194.05 g/mol
Exact Mass192.92
IUPAC Name4-bromo-2-methyl-1,2-thiazol-3-one
SMILESCn1scc(Br)c1=O
InChIInChI=1S/C4H4BrNOS/c1-6-4(7)3(5)2-8-6/h2H,1H3
InChIKeyPRIJDALNOVDQCY-UHFFFAOYSA-N
XLogP1.21
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.05
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1,2-thiazol-3-one?
The IUPAC name of 4-bromo-2-methyl-1,2-thiazol-3-one (CID 13013774) is 4-bromo-2-methyl-1,2-thiazol-3-one.
What is the SMILES notation for 4-bromo-2-methyl-1,2-thiazol-3-one?
The canonical SMILES for 4-bromo-2-methyl-1,2-thiazol-3-one is Cn1scc(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-1,2-thiazol-3-one?
The InChIKey is PRIJDALNOVDQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNOS/c1-6-4(7)3(5)2-8-6/h2H,1H3.
What are the key properties of 4-bromo-2-methyl-1,2-thiazol-3-one?
4-bromo-2-methyl-1,2-thiazol-3-one has a molecular weight of 194.05 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1,2-thiazol-3-one is sourced from PubChem (CID 13013774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).