2-(4-iodobutyl)-1,3-benzothiazole

C11H12INS — CID 148618103

IUPAC2-(4-iodobutyl)-1,3-benzothiazole
SMILESICCCCc1nc2ccccc2s1
InChIInChI=1S/C11H12INS/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2
InChIKeyNFRZWIRYMXGGRX-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.05
Rot. Bonds4

About 2-(4-iodobutyl)-1,3-benzothiazole

2-(4-iodobutyl)-1,3-benzothiazole (PubChem CID 148618103) has the molecular formula C11H12INS and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-(4-iodobutyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-iodobutyl)-1,3-benzothiazole
PubChem CID148618103
Molecular FormulaC11H12INS
Molecular Weight317.19 g/mol
Exact Mass316.97
IUPAC Name2-(4-iodobutyl)-1,3-benzothiazole
SMILESICCCCc1nc2ccccc2s1
InChIInChI=1S/C11H12INS/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2
InChIKeyNFRZWIRYMXGGRX-UHFFFAOYSA-N
XLogP4.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
5-(1,3-benzothiazol-2-yl)pentan-1-amine;ethenamine
CID 145133826
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole
CID 175243961
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-ethyl-1,3-benzothiazole
CID 123878265
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodobutyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-iodobutyl)-1,3-benzothiazole (CID 148618103) is 2-(4-iodobutyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-iodobutyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-iodobutyl)-1,3-benzothiazole is ICCCCc1nc2ccccc2s1.
What is the InChIKey of 2-(4-iodobutyl)-1,3-benzothiazole?
The InChIKey is NFRZWIRYMXGGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INS/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 2-(4-iodobutyl)-1,3-benzothiazole?
2-(4-iodobutyl)-1,3-benzothiazole has a molecular weight of 317.19 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodobutyl)-1,3-benzothiazole is sourced from PubChem (CID 148618103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).