2-(2-chlorobutyl)-1,3-benzothiazole

C11H12ClNS — CID 63202547

IUPAC2-(2-chlorobutyl)-1,3-benzothiazole
SMILESCCC(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C11H12ClNS/c1-2-8(12)7-11-13-9-5-3-4-6-10(9)14-11/h3-6,8H,2,7H2,1H3
InChIKeyCAHRVPWBIOGGOK-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.86
Rot. Bonds3

About 2-(2-chlorobutyl)-1,3-benzothiazole

2-(2-chlorobutyl)-1,3-benzothiazole (PubChem CID 63202547) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-(2-chlorobutyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chlorobutyl)-1,3-benzothiazole
PubChem CID63202547
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name2-(2-chlorobutyl)-1,3-benzothiazole
SMILESCCC(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C11H12ClNS/c1-2-8(12)7-11-13-9-5-3-4-6-10(9)14-11/h3-6,8H,2,7H2,1H3
InChIKeyCAHRVPWBIOGGOK-UHFFFAOYSA-N
XLogP3.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
CID 66458933
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobutyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chlorobutyl)-1,3-benzothiazole (CID 63202547) is 2-(2-chlorobutyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chlorobutyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chlorobutyl)-1,3-benzothiazole is CCC(Cl)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(2-chlorobutyl)-1,3-benzothiazole?
The InChIKey is CAHRVPWBIOGGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-2-8(12)7-11-13-9-5-3-4-6-10(9)14-11/h3-6,8H,2,7H2,1H3.
What are the key properties of 2-(2-chlorobutyl)-1,3-benzothiazole?
2-(2-chlorobutyl)-1,3-benzothiazole has a molecular weight of 225.74 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobutyl)-1,3-benzothiazole is sourced from PubChem (CID 63202547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).