5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole

C10H16BrNS — CID 66041645

IUPAC5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CBr)C(C)C)s1
InChIInChI=1S/C10H16BrNS/c1-7(2)9(5-11)4-10-6-12-8(3)13-10/h6-7,9H,4-5H2,1-3H3
InChIKeySAERCDIDPLBLRF-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.66
Rot. Bonds4

About 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole

5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole (PubChem CID 66041645) has the molecular formula C10H16BrNS and a molecular weight of 262.22 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole
PubChem CID66041645
Molecular FormulaC10H16BrNS
Molecular Weight262.22 g/mol
Exact Mass261.02
IUPAC Name5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CBr)C(C)C)s1
InChIInChI=1S/C10H16BrNS/c1-7(2)9(5-11)4-10-6-12-8(3)13-10/h6-7,9H,4-5H2,1-3H3
InChIKeySAERCDIDPLBLRF-UHFFFAOYSA-N
XLogP3.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.66
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-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole (CID 66041645) is 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole is Cc1ncc(CC(CBr)C(C)C)s1.
What is the InChIKey of 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole?
The InChIKey is SAERCDIDPLBLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNS/c1-7(2)9(5-11)4-10-6-12-8(3)13-10/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole?
5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole has a molecular weight of 262.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-methylbutyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 66041645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).