1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol

C11H14BrNOS — CID 165497236

IUPAC1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)C=CC(O)(c2sncc2Br)CC1
InChIInChI=1S/C11H14BrNOS/c1-10(2)3-5-11(14,6-4-10)9-8(12)7-13-15-9/h3,5,7,14H,4,6H2,1-2H3
InChIKeyZMEWVGMIQPUFOD-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.47
Rot. Bonds1

About 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol

1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol (PubChem CID 165497236) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol
PubChem CID165497236
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)C=CC(O)(c2sncc2Br)CC1
InChIInChI=1S/C11H14BrNOS/c1-10(2)3-5-11(14,6-4-10)9-8(12)7-13-15-9/h3,5,7,14H,4,6H2,1-2H3
InChIKeyZMEWVGMIQPUFOD-UHFFFAOYSA-N
XLogP3.47
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol (CID 165497236) is 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol is CC1(C)C=CC(O)(c2sncc2Br)CC1.
What is the InChIKey of 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol?
The InChIKey is ZMEWVGMIQPUFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-10(2)3-5-11(14,6-4-10)9-8(12)7-13-15-9/h3,5,7,14H,4,6H2,1-2H3.
What are the key properties of 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol?
1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol has a molecular weight of 288.21 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,2-thiazol-5-yl)-4,4-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 165497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).