2-butyl-1,3-benzothiazole

C11H13NS — CID 591091

IUPAC2-butyl-1,3-benzothiazole
SMILESCCCCc1nc2ccccc2s1
InChIInChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
InChIKeyTUCSLJFYSQXGEV-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.64
Rot. Bonds3

About 2-butyl-1,3-benzothiazole

2-butyl-1,3-benzothiazole (PubChem CID 591091) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-butyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-butyl-1,3-benzothiazole
PubChem CID591091
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-butyl-1,3-benzothiazole
SMILESCCCCc1nc2ccccc2s1
InChIInChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
InChIKeyTUCSLJFYSQXGEV-UHFFFAOYSA-N
XLogP3.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butyl-1,3-benzothiazole 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-1,3-benzothiazole?
The IUPAC name of 2-butyl-1,3-benzothiazole (CID 591091) is 2-butyl-1,3-benzothiazole.
What is the SMILES notation for 2-butyl-1,3-benzothiazole?
The canonical SMILES for 2-butyl-1,3-benzothiazole is CCCCc1nc2ccccc2s1.
What is the InChIKey of 2-butyl-1,3-benzothiazole?
The InChIKey is TUCSLJFYSQXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butyl-1,3-benzothiazole?
2-butyl-1,3-benzothiazole has a molecular weight of 191.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-benzothiazole is sourced from PubChem (CID 591091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).