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

C8H14O2S — CID 14872248

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCC2CCCCC21
InChIInChI=1S/C8H14O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h7-8H,1-6H2
InChIKeyPSDGNQAIQCWRQG-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.36
Rot. Bonds

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

2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide (PubChem CID 14872248) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
PubChem CID14872248
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCC2CCCCC21
InChIInChI=1S/C8H14O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h7-8H,1-6H2
InChIKeyPSDGNQAIQCWRQG-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Cyclohexylthiolane 1,1-dioxide
CID 313687
5-Fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
CID 145918418
1,2,3,4,4a,5a,6,7,8,9,9a,9b-Dodecahydrodibenzothiophene 5,5-dioxide
CID 316000
Cis-8-thiabicyclo[4.3.0]nonane S,S-dioxide
CID 549164
3-Bromo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
CID 145918892
3-Methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
CID 145925027
3-Chloro-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide
CID 145925035
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
CID 12602748
1-Butyl-2-(2-methylpropylsulfonyl)cyclohexane
CID 21427668
(7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
CID 60086308
(2R)-2-cyclohexylthiolane 1,1-dioxide
CID 70264116

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide (CID 14872248) is 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide?
The InChIKey is PSDGNQAIQCWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h7-8H,1-6H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide?
2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide has a molecular weight of 174.26 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 14872248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).