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

C8H16O2S — CID 20726816

IUPAC2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESOS1(O)CC2CCCCC2C1
InChIInChI=1S/C8H16O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-10H,1-6H2
InChIKeyCVJSXPSUJUMHNR-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.56
Rot. Bonds

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

2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 20726816) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID20726816
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESOS1(O)CC2CCCCC2C1
InChIInChI=1S/C8H16O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-10H,1-6H2
InChIKeyCVJSXPSUJUMHNR-UHFFFAOYSA-N
XLogP2.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
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
2-Hydroxy-2-oxido-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 20726815
1,3-Dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 22950275
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
CID 60086309
1,3-Dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene;ethane
CID 91147975

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 20726816) is 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is OS1(O)CC2CCCCC2C1.
What is the InChIKey of 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is CVJSXPSUJUMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h7-10H,1-6H2.
What are the key properties of 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 176.28 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 20726816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).