2-butyl-4-(chloromethyl)-1,3-thiazole

C8H12ClNS — CID 39869861

IUPAC2-butyl-4-(chloromethyl)-1,3-thiazole
SMILESCCCCc1nc(CCl)cs1
InChIInChI=1S/C8H12ClNS/c1-2-3-4-8-10-7(5-9)6-11-8/h6H,2-5H2,1H3
InChIKeyCSDYVSFANGSMQG-UHFFFAOYSA-N
MW189.71 g/mol
LogP3.22
Rot. Bonds4

About 2-butyl-4-(chloromethyl)-1,3-thiazole

2-butyl-4-(chloromethyl)-1,3-thiazole (PubChem CID 39869861) has the molecular formula C8H12ClNS and a molecular weight of 189.71 g/mol. Its IUPAC name is 2-butyl-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-butyl-4-(chloromethyl)-1,3-thiazole
PubChem CID39869861
Molecular FormulaC8H12ClNS
Molecular Weight189.71 g/mol
Exact Mass189.04
IUPAC Name2-butyl-4-(chloromethyl)-1,3-thiazole
SMILESCCCCc1nc(CCl)cs1
InChIInChI=1S/C8H12ClNS/c1-2-3-4-8-10-7(5-9)6-11-8/h6H,2-5H2,1H3
InChIKeyCSDYVSFANGSMQG-UHFFFAOYSA-N
XLogP3.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-4-(chloromethyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-butyl-4-(chloromethyl)-1,3-thiazole (CID 39869861) is 2-butyl-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-butyl-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-butyl-4-(chloromethyl)-1,3-thiazole is CCCCc1nc(CCl)cs1.
What is the InChIKey of 2-butyl-4-(chloromethyl)-1,3-thiazole?
The InChIKey is CSDYVSFANGSMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNS/c1-2-3-4-8-10-7(5-9)6-11-8/h6H,2-5H2,1H3.
What are the key properties of 2-butyl-4-(chloromethyl)-1,3-thiazole?
2-butyl-4-(chloromethyl)-1,3-thiazole has a molecular weight of 189.71 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 39869861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).