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

C8H14OS — CID 565415

IUPAC1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide
SMILESO=S1CC2CCCCC2C1
InChIInChI=1S/C8H14OS/c9-10-5-7-3-1-2-4-8(7)6-10/h7-8H,1-6H2
InChIKeyORHJNBURJGDLAU-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.56
Rot. Bonds

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

1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide (PubChem CID 565415) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide
PubChem CID565415
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide
SMILESO=S1CC2CCCCC2C1
InChIInChI=1S/C8H14OS/c9-10-5-7-3-1-2-4-8(7)6-10/h7-8H,1-6H2
InChIKeyORHJNBURJGDLAU-UHFFFAOYSA-N
XLogP1.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Cis-8-thiabicyclo[4.3.0]nonane S,S-dioxide
CID 549164
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
7-Methyl-trans-8-thiabicyclo[4.3.0]nonane
CID 573235
Benzo[c]thiophene, octahydro-, trans-
CID 91700602
(7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 12602746
(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
CID 12602748
2,3,3a,4,5,6,7,7a-Octahydro-1-benzothiophene 1,1-dioxide
CID 14872248
2-Hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 20726815
2,2-Dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 20726816
1,3-Dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 22950275

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide (CID 565415) is 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide is O=S1CC2CCCCC2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide?
The InChIKey is ORHJNBURJGDLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c9-10-5-7-3-1-2-4-8(7)6-10/h7-8H,1-6H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide?
1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide has a molecular weight of 158.27 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2-oxide is sourced from PubChem (CID 565415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).