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

C12H18O2S — CID 99955082

IUPAC(3aR,9aR,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+/m0/s1
InChIKeyIDUKJPBRTFHNFG-SDDRHHMPSA-N
MW226.34 g/mol
LogP2.17
Rot. Bonds

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

(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide (PubChem CID 99955082) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide.

Molecular Properties

Compound Name(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
PubChem CID99955082
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(3aR,9aR,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+/m0/s1
InChIKeyIDUKJPBRTFHNFG-SDDRHHMPSA-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 (3aR,9aR,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

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1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 78062967
(1S,8aR)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 101144558
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 172540570
[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 69251055
(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
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(1E)-1-[2-[(1E)-cyclododecen-1-yl]cyclopentyl]cyclododecene
CID 141390482
(3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 13181412
17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163249573
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
The IUPAC name of (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide (CID 99955082) is (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide.
What is the SMILES notation for (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
The canonical SMILES for (3aR,9aR,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 (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
The InChIKey is IDUKJPBRTFHNFG-SDDRHHMPSA-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+/m0/s1.
What are the key properties of (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide?
(3aR,9aR,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 (3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide is sourced from PubChem (CID 99955082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).