5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole

C10H16BrNS — CID 112643843

IUPAC5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole
SMILESCC(C)(C)C(Br)CCc1cncs1
InChIInChI=1S/C10H16BrNS/c1-10(2,3)9(11)5-4-8-6-12-7-13-8/h6-7,9H,4-5H2,1-3H3
InChIKeyAHISURMDTSRRGT-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.89
Rot. Bonds3

About 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole

5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole (PubChem CID 112643843) has the molecular formula C10H16BrNS and a molecular weight of 262.22 g/mol. Its IUPAC name is 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole
PubChem CID112643843
Molecular FormulaC10H16BrNS
Molecular Weight262.22 g/mol
Exact Mass261.02
IUPAC Name5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole
SMILESCC(C)(C)C(Br)CCc1cncs1
InChIInChI=1S/C10H16BrNS/c1-10(2,3)9(11)5-4-8-6-12-7-13-8/h6-7,9H,4-5H2,1-3H3
InChIKeyAHISURMDTSRRGT-UHFFFAOYSA-N
XLogP3.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole?
The IUPAC name of 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole (CID 112643843) is 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole.
What is the SMILES notation for 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole?
The canonical SMILES for 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole is CC(C)(C)C(Br)CCc1cncs1.
What is the InChIKey of 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole?
The InChIKey is AHISURMDTSRRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNS/c1-10(2,3)9(11)5-4-8-6-12-7-13-8/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole?
5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole has a molecular weight of 262.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4,4-dimethylpentyl)-1,3-thiazole is sourced from PubChem (CID 112643843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).