3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one

C7H10BrNO2S — CID 54032066

IUPAC3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one
SMILESCC(Br)CCn1c(O)csc1=O
InChIInChI=1S/C7H10BrNO2S/c1-5(8)2-3-9-6(10)4-12-7(9)11/h4-5,10H,2-3H2,1H3
InChIKeyLGHRYLKAEKBBFG-UHFFFAOYSA-N
MW252.13 g/mol
LogP1.79
Rot. Bonds3

About 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one

3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one (PubChem CID 54032066) has the molecular formula C7H10BrNO2S and a molecular weight of 252.13 g/mol. Its IUPAC name is 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one
PubChem CID54032066
Molecular FormulaC7H10BrNO2S
Molecular Weight252.13 g/mol
Exact Mass250.96
IUPAC Name3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one
SMILESCC(Br)CCn1c(O)csc1=O
InChIInChI=1S/C7H10BrNO2S/c1-5(8)2-3-9-6(10)4-12-7(9)11/h4-5,10H,2-3H2,1H3
InChIKeyLGHRYLKAEKBBFG-UHFFFAOYSA-N
XLogP1.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-Bromobutyl)-4-hydroxy-1,3-thiazol-2-one
CID 53748163
3-(3-Bromopropyl)-4-hydroxy-1,3-thiazol-2-one
CID 54253012
3-(2-Bromoethyl)-4-hydroxy-1,3-thiazol-2-one
CID 54406320
3-Butyl-4-hydroxy-1,3-thiazol-2-one
CID 56631257
3-(6-Bromohexyl)-4-hydroxy-1,3-thiazol-2-one
CID 91455730
4-Hydroxy-3-propyl-1,3-thiazol-2-one
CID 123136344

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one (CID 54032066) is 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one is CC(Br)CCn1c(O)csc1=O.
What is the InChIKey of 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is LGHRYLKAEKBBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO2S/c1-5(8)2-3-9-6(10)4-12-7(9)11/h4-5,10H,2-3H2,1H3.
What are the key properties of 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one?
3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 252.13 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromobutyl)-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 54032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).