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

C11H20S — CID 587940

IUPAC2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCCC1CC2CCCCC2S1
InChIInChI=1S/C11H20S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h9-11H,2-8H2,1H3
InChIKeyQWTFLURYYURRLF-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.85
Rot. Bonds2

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

2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 587940) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID587940
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCCC1CC2CCCCC2S1
InChIInChI=1S/C11H20S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h9-11H,2-8H2,1H3
InChIKeyQWTFLURYYURRLF-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene with MolForge

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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-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 587940) is 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CCCC1CC2CCCCC2S1.
What is the InChIKey of 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is QWTFLURYYURRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h9-11H,2-8H2,1H3.
What are the key properties of 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 184.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 587940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).