6-hexyl-4,7-dimethyl-1,3-benzothiazole

C15H21NS — CID 91133932

IUPAC6-hexyl-4,7-dimethyl-1,3-benzothiazole
SMILESCCCCCCc1cc(C)c2ncsc2c1C
InChIInChI=1S/C15H21NS/c1-4-5-6-7-8-13-9-11(2)14-15(12(13)3)17-10-16-14/h9-10H,4-8H2,1-3H3
InChIKeyYDTZTFPZIFVTLO-UHFFFAOYSA-N
MW247.41 g/mol
LogP5.04
Rot. Bonds5

About 6-hexyl-4,7-dimethyl-1,3-benzothiazole

6-hexyl-4,7-dimethyl-1,3-benzothiazole (PubChem CID 91133932) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 6-hexyl-4,7-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-hexyl-4,7-dimethyl-1,3-benzothiazole
PubChem CID91133932
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name6-hexyl-4,7-dimethyl-1,3-benzothiazole
SMILESCCCCCCc1cc(C)c2ncsc2c1C
InChIInChI=1S/C15H21NS/c1-4-5-6-7-8-13-9-11(2)14-15(12(13)3)17-10-16-14/h9-10H,4-8H2,1-3H3
InChIKeyYDTZTFPZIFVTLO-UHFFFAOYSA-N
XLogP5.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene
CID 70798145
4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
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1-decyl-2,3,4,5-tetramethylbenzene
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5-hexyl-4,7-dimethyl-2,3-dihydro-1H-indene
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CID 91610949
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
5-methyl-4-octyl-1,3-thiazole
CID 166842414
4-butyl-3,6-dimethylbenzene-1,2-diol
CID 87874831
3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
CID 118460566
1,3,4-tributyl-2,5-dimethylbenzene
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3-methyl-4-octylthiophene
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4-dodecyl-6-methylbenzene-1,3-diamine
CID 70404899

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4,7-dimethyl-1,3-benzothiazole?
The IUPAC name of 6-hexyl-4,7-dimethyl-1,3-benzothiazole (CID 91133932) is 6-hexyl-4,7-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 6-hexyl-4,7-dimethyl-1,3-benzothiazole?
The canonical SMILES for 6-hexyl-4,7-dimethyl-1,3-benzothiazole is CCCCCCc1cc(C)c2ncsc2c1C.
What is the InChIKey of 6-hexyl-4,7-dimethyl-1,3-benzothiazole?
The InChIKey is YDTZTFPZIFVTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-5-6-7-8-13-9-11(2)14-15(12(13)3)17-10-16-14/h9-10H,4-8H2,1-3H3.
What are the key properties of 6-hexyl-4,7-dimethyl-1,3-benzothiazole?
6-hexyl-4,7-dimethyl-1,3-benzothiazole has a molecular weight of 247.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4,7-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 91133932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).