4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one

C9H10BrNOS — CID 169089981

IUPAC4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one
SMILESO=C1CCC(c2ncc(Br)s2)CC1
InChIInChI=1S/C9H10BrNOS/c10-8-5-11-9(13-8)6-1-3-7(12)4-2-6/h5-6H,1-4H2
InChIKeyUJAFZCNSFJNECE-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.13
Rot. Bonds1

About 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one

4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one (PubChem CID 169089981) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one
PubChem CID169089981
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one
SMILESO=C1CCC(c2ncc(Br)s2)CC1
InChIInChI=1S/C9H10BrNOS/c10-8-5-11-9(13-8)6-1-3-7(12)4-2-6/h5-6H,1-4H2
InChIKeyUJAFZCNSFJNECE-UHFFFAOYSA-N
XLogP3.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one?
The IUPAC name of 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one (CID 169089981) is 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one is O=C1CCC(c2ncc(Br)s2)CC1.
What is the InChIKey of 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one?
The InChIKey is UJAFZCNSFJNECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c10-8-5-11-9(13-8)6-1-3-7(12)4-2-6/h5-6H,1-4H2.
What are the key properties of 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one?
4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one has a molecular weight of 260.16 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-thiazol-2-yl)cyclohexan-1-one is sourced from PubChem (CID 169089981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).