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

C8H15O2S- — CID 20726815

IUPAC2-hydroxy-2-oxido-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-1
InChIKeyCVJSXPSUJUMHNR-UHFFFAOYSA-M
MW175.27 g/mol
LogP2.21
Rot. Bonds

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

2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 20726815) has the molecular formula C8H15O2S- and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID20726815
Molecular FormulaC8H15O2S-
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Name2-hydroxy-2-oxido-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-1
InChIKeyCVJSXPSUJUMHNR-UHFFFAOYSA-M
XLogP2.21
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
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
2,2-Dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 20726816
2,2-Dioxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 23535393
(7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
CID 60086308
(7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 60086309
(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 12602745

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 20726815) is 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is [O-]S1(O)CC2CCCCC2C1.
What is the InChIKey of 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is CVJSXPSUJUMHNR-UHFFFAOYSA-M. 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-1.
What are the key properties of 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 175.27 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 20726815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).