6-octan-4-yl-1,3-benzothiazole

C15H21NS — CID 170019483

IUPAC6-octan-4-yl-1,3-benzothiazole
SMILESCCCCC(CCC)c1ccc2ncsc2c1
InChIInChI=1S/C15H21NS/c1-3-5-7-12(6-4-2)13-8-9-14-15(10-13)17-11-16-14/h8-12H,3-7H2,1-2H3
InChIKeyKOKGYLMZEBFSKL-UHFFFAOYSA-N
MW247.41 g/mol
LogP5.37
Rot. Bonds6

About 6-octan-4-yl-1,3-benzothiazole

6-octan-4-yl-1,3-benzothiazole (PubChem CID 170019483) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 6-octan-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-octan-4-yl-1,3-benzothiazole
PubChem CID170019483
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name6-octan-4-yl-1,3-benzothiazole
SMILESCCCCC(CCC)c1ccc2ncsc2c1
InChIInChI=1S/C15H21NS/c1-3-5-7-12(6-4-2)13-8-9-14-15(10-13)17-11-16-14/h8-12H,3-7H2,1-2H3
InChIKeyKOKGYLMZEBFSKL-UHFFFAOYSA-N
XLogP5.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-octan-4-yl-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

Related Compounds

1-(1,3-benzothiazol-6-yl)ethanethiol
CID 167025072
1-(1,3-benzothiazol-6-yl)ethanol
CID 19045355
1-(1,3-benzothiazol-6-yl)ethanamine;hydrochloride
CID 68842404
5-pentan-3-yl-1,3-benzothiazole
CID 142928032
N-(2-methylpentyl)-1,3-benzothiazol-6-amine
CID 107803861
1-fluoro-4-octan-4-ylbenzene
CID 70993007
N-(2-methylhexan-2-yl)-1,3-benzothiazol-6-amine
CID 134342554
1-butan-2-yl-4-octan-4-ylbenzene
CID 123736908
N,N-diethyl-1,3-benzothiazol-6-amine
CID 12675901
2-chloro-4-octan-4-ylthiophene
CID 150835602
3-octan-4-ylphenol
CID 54137408
6-[(Z)-3-methylpent-2-en-2-yl]-1,3-benzothiazole
CID 143099494

Frequently Asked Questions

What is the IUPAC name of 6-octan-4-yl-1,3-benzothiazole?
The IUPAC name of 6-octan-4-yl-1,3-benzothiazole (CID 170019483) is 6-octan-4-yl-1,3-benzothiazole.
What is the SMILES notation for 6-octan-4-yl-1,3-benzothiazole?
The canonical SMILES for 6-octan-4-yl-1,3-benzothiazole is CCCCC(CCC)c1ccc2ncsc2c1.
What is the InChIKey of 6-octan-4-yl-1,3-benzothiazole?
The InChIKey is KOKGYLMZEBFSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-3-5-7-12(6-4-2)13-8-9-14-15(10-13)17-11-16-14/h8-12H,3-7H2,1-2H3.
What are the key properties of 6-octan-4-yl-1,3-benzothiazole?
6-octan-4-yl-1,3-benzothiazole has a molecular weight of 247.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octan-4-yl-1,3-benzothiazole is sourced from PubChem (CID 170019483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).