1-(4-bromo-1,3-thiazol-2-yl)propan-1-one

C6H6BrNOS — CID 15663801

IUPAC1-(4-bromo-1,3-thiazol-2-yl)propan-1-one
SMILESCCC(=O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS/c1-2-4(9)6-8-5(7)3-10-6/h3H,2H2,1H3
InChIKeyCOEKTDUEXSVIRT-UHFFFAOYSA-N
MW220.09 g/mol
LogP2.50
Rot. Bonds2

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

1-(4-bromo-1,3-thiazol-2-yl)propan-1-one (PubChem CID 15663801) has the molecular formula C6H6BrNOS and a molecular weight of 220.09 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)propan-1-one
PubChem CID15663801
Molecular FormulaC6H6BrNOS
Molecular Weight220.09 g/mol
Exact Mass218.94
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)propan-1-one
SMILESCCC(=O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS/c1-2-4(9)6-8-5(7)3-10-6/h3H,2H2,1H3
InChIKeyCOEKTDUEXSVIRT-UHFFFAOYSA-N
XLogP2.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one (CID 15663801) is 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one is CCC(=O)c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one?
The InChIKey is COEKTDUEXSVIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS/c1-2-4(9)6-8-5(7)3-10-6/h3H,2H2,1H3.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one?
1-(4-bromo-1,3-thiazol-2-yl)propan-1-one has a molecular weight of 220.09 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 15663801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).