(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide

C12H18O2S — CID 94034907

IUPAC(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
SMILESO=S1(=O)C[C@H]2CC=C3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C12H18O2S/c13-15(14)7-10-6-5-9-3-1-2-4-11(9)12(10)8-15/h5,10-12H,1-4,6-8H2/t10-,11-,12-/m1/s1
InChIKeyIDUKJPBRTFHNFG-IJLUTSLNSA-N
MW226.34 g/mol
LogP2.17
Rot. Bonds

About (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide

(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide (PubChem CID 94034907) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide.

Molecular Properties

Compound Name(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
PubChem CID94034907
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
SMILESO=S1(=O)C[C@H]2CC=C3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C12H18O2S/c13-15(14)7-10-6-5-9-3-1-2-4-11(9)12(10)8-15/h5,10-12H,1-4,6-8H2/t10-,11-,12-/m1/s1
InChIKeyIDUKJPBRTFHNFG-IJLUTSLNSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide with MolForge

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Related Compounds

4,7-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
3a,4,5,6,7,8,9,9a-Octahydrobenzo[f][1]benzothiole 1,1-dioxide
CID 134934440
4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 429399
(1R,11S,12R)-11,12-dimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 10331785
4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide
CID 15135754
3-Methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597148
(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide
CID 170067266
10,10-Dimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 10037221
(1R,7S)-3lambda6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide
CID 10059045
2-cyclohexyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 10059102
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
CID 10262143
9-(Cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide
CID 11558526

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
The IUPAC name of (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide (CID 94034907) is (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide.
What is the SMILES notation for (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
The canonical SMILES for (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide is O=S1(=O)C[C@H]2CC=C3CCCC[C@H]3[C@@H]2C1.
What is the InChIKey of (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
The InChIKey is IDUKJPBRTFHNFG-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H18O2S/c13-15(14)7-10-6-5-9-3-1-2-4-11(9)12(10)8-15/h5,10-12H,1-4,6-8H2/t10-,11-,12-/m1/s1.
What are the key properties of (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide has a molecular weight of 226.34 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide is sourced from PubChem (CID 94034907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).