(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol

C8H14O3S — CID 15064760

IUPAC(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol
SMILESO=S1(=O)CC[C@H]2[C@H](O)CCC[C@@H]21
InChIInChI=1S/C8H14O3S/c9-7-2-1-3-8-6(7)4-5-12(8,10)11/h6-9H,1-5H2/t6-,7+,8-/m0/s1
InChIKeyKTQLEHSEQLQMSY-RNJXMRFFSA-N
MW190.26 g/mol
LogP0.33
Rot. Bonds

About (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol

(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol (PubChem CID 15064760) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol
PubChem CID15064760
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol
SMILESO=S1(=O)CC[C@H]2[C@H](O)CCC[C@@H]21
InChIInChI=1S/C8H14O3S/c9-7-2-1-3-8-6(7)4-5-12(8,10)11/h6-9H,1-5H2/t6-,7+,8-/m0/s1
InChIKeyKTQLEHSEQLQMSY-RNJXMRFFSA-N
XLogP0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol with MolForge

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Related Compounds

1-(1-Oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol
CID 154699694
(4R,4aS,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
CID 15064747
Cyclopenta[b]thiopyran-4-ol, octahydro-, 1,1-dioxide, (4-alpha-,4a-ba-,7a-alpha-)-(9CI)
CID 15064749
Cyclohexyl-(1,1-dioxothiolan-3-yl)methanol
CID 61633211
2-(1,1-Dioxothiolan-3-yl)cyclohexan-1-ol
CID 61748196
2-(2-Ethylsulfonylethyl)cyclohexan-1-ol
CID 61748197
2-(3-Ethylsulfonylpropyl)cyclohexan-1-ol
CID 65095431
(1,1-Dioxothiolan-3-yl)-(3-methylcyclohexyl)methanol
CID 65921820
4-(2-Hydroxycyclohexyl)-1,1-dioxothiolan-3-ol
CID 79422782
2-Cyclohexyl-1-(1,1-dioxothiolan-3-yl)ethanol
CID 80400528
1,1-Dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
CID 85613418
(4S,4aS,7aS)-1,1-dioxo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-4-ol
CID 101605863

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol?
The IUPAC name of (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol (CID 15064760) is (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol.
What is the SMILES notation for (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol?
The canonical SMILES for (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol is O=S1(=O)CC[C@H]2[C@H](O)CCC[C@@H]21.
What is the InChIKey of (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol?
The InChIKey is KTQLEHSEQLQMSY-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H14O3S/c9-7-2-1-3-8-6(7)4-5-12(8,10)11/h6-9H,1-5H2/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol?
(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol has a molecular weight of 190.26 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol is sourced from PubChem (CID 15064760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).