2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C14H26S — CID 588058

IUPAC2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCCCCCC1CC2CCCCC2S1
InChIInChI=1S/C14H26S/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)15-13/h12-14H,2-11H2,1H3
InChIKeyHACZKWODVXEAFU-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.02
Rot. Bonds5

About 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 588058) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID588058
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCCCCCC1CC2CCCCC2S1
InChIInChI=1S/C14H26S/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)15-13/h12-14H,2-11H2,1H3
InChIKeyHACZKWODVXEAFU-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Pentyltetrahydrothiophene
CID 520738
Thiophene, 3-hexyltetrahydro-
CID 568198
2-Octan-2-ylthiolane
CID 12231511
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
7-Fluoro-2-(1-fluoro-2-methylpropyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 144922825
7-Fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 145271629
5-Fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 163997485
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
3-Octyltetrahydrothiophene
CID 12231513

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 588058) is 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CCCCCCC1CC2CCCCC2S1.
What is the InChIKey of 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is HACZKWODVXEAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)15-13/h12-14H,2-11H2,1H3.
What are the key properties of 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 226.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 588058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).