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

C8H14O2S-2 — CID 23535393

IUPAC2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILES[O-]S1([O-])CC2CCCCC2C1
InChIInChI=1S/C8H16O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-10H,1-6H2/p-2
InChIKeyCVJSXPSUJUMHNR-UHFFFAOYSA-L
MW174.26 g/mol
LogP1.87
Rot. Bonds

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

2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 23535393) has the molecular formula C8H14O2S-2 and a molecular weight of 174.26 g/mol. Its IUPAC name is 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID23535393
Molecular FormulaC8H14O2S-2
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILES[O-]S1([O-])CC2CCCCC2C1
InChIInChI=1S/C8H16O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-10H,1-6H2/p-2
InChIKeyCVJSXPSUJUMHNR-UHFFFAOYSA-L
XLogP1.87
TPSA46.12 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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclopentylcyclopentane;phosphane
CID 174792657
CID 175877016
CID 175877016
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;λ2-plumbane
CID 173135911
cyclononylcycloicosane
CID 123187062
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
azane;cyclohexylcyclohexane
CID 66583255
1-cyclohexyl-4-[4-[4-[4-[4-(4-cyclohexylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 123286414
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 23535393) is 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is [O-]S1([O-])CC2CCCCC2C1.
What is the InChIKey of 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is CVJSXPSUJUMHNR-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H16O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-10H,1-6H2/p-2.
What are the key properties of 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 174.26 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 23535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).