(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol

C8H12O2S — CID 134994041

IUPAC(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
SMILESO=S1C[C@H](O)[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C8H12O2S/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1,3,6-9H,2,4-5H2/t6-,7-,8-,11?/m0/s1
InChIKeyKJNHRIKNXXZVPF-BONIJIIJSA-N
MW172.25 g/mol
LogP0.44
Rot. Bonds

About (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol

(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol (PubChem CID 134994041) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
PubChem CID134994041
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
SMILESO=S1C[C@H](O)[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C8H12O2S/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1,3,6-9H,2,4-5H2/t6-,7-,8-,11?/m0/s1
InChIKeyKJNHRIKNXXZVPF-BONIJIIJSA-N
XLogP0.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol with MolForge

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Related Compounds

(1R,3R,3aS,7aS)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol
CID 12086464
(3R,3aR,7aR)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
CID 134927663
[(7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl]methanol
CID 68199882
(6-Methyl-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophen-2-yl)methanol
CID 68247480
2,3,3a,4,7,7a-Hexahydro-1-benzothiophen-2-ylmethanol
CID 77423267
1-Cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
CID 148659264
1-[(7R)-1,4-dithiaspiro[4.5]dec-8-en-7-yl]ethanol
CID 163456874
(3R,3aR,7aR)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol
CID 11206235
1-(2-Thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol
CID 14141733
(1R)-1-[(1S,3S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]propan-1-ol
CID 14141735
(3R,3aS,7aS)-3a-methyl-1-oxo-3,6,7,7a-tetrahydro-2H-1-benzothiophen-3-ol
CID 101337317
1-(1,1-Dioxothiolan-3-yl)pent-4-en-2-ol
CID 105081658

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol?
The IUPAC name of (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol (CID 134994041) is (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol.
What is the SMILES notation for (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol?
The canonical SMILES for (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol is O=S1C[C@H](O)[C@@H]2C=CCC[C@@H]21.
What is the InChIKey of (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol?
The InChIKey is KJNHRIKNXXZVPF-BONIJIIJSA-N. The full InChI is InChI=1S/C8H12O2S/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1,3,6-9H,2,4-5H2/t6-,7-,8-,11?/m0/s1.
What are the key properties of (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol?
(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol has a molecular weight of 172.25 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol is sourced from PubChem (CID 134994041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).