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

C11H20S — CID 58030262

IUPAC3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC(C)C1CSC2CCCCC21
InChIInChI=1S/C11H20S/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h8-11H,3-7H2,1-2H3
InChIKeyANEXKDPCADGRFN-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.56
Rot. Bonds1

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

3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 58030262) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID58030262
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC(C)C1CSC2CCCCC21
InChIInChI=1S/C11H20S/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h8-11H,3-7H2,1-2H3
InChIKeyANEXKDPCADGRFN-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,8-Epithio-cis-p-menthane, (+-)-
CID 109332
(1R,4R,5R)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane
CID 45275886
1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
9-Methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 12794267
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
trans-3,4-Dibutyltetrahydrothiophene
CID 129802275
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

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 58030262) is 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CC(C)C1CSC2CCCCC21.
What is the InChIKey of 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is ANEXKDPCADGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 184.35 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 58030262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).