3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide

C12H16O2S — CID 134934440

IUPAC3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide
SMILESO=S1(=O)C=CC2CC3=C(CCCC3)CC21
InChIInChI=1S/C12H16O2S/c13-15(14)6-5-11-7-9-3-1-2-4-10(9)8-12(11)15/h5-6,11-12H,1-4,7-8H2
InChIKeyMACDVTCRAYPUCM-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.58
Rot. Bonds

About 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide

3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide (PubChem CID 134934440) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide.

Molecular Properties

Compound Name3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide
PubChem CID134934440
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide
SMILESO=S1(=O)C=CC2CC3=C(CCCC3)CC21
InChIInChI=1S/C12H16O2S/c13-15(14)6-5-11-7-9-3-1-2-4-10(9)8-12(11)15/h5-6,11-12H,1-4,7-8H2
InChIKeyMACDVTCRAYPUCM-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide with MolForge

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Related Compounds

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CID 10037221
2-cyclohexyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 10059102
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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide?
The IUPAC name of 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide (CID 134934440) is 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide.
What is the SMILES notation for 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide?
The canonical SMILES for 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide is O=S1(=O)C=CC2CC3=C(CCCC3)CC21.
What is the InChIKey of 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide?
The InChIKey is MACDVTCRAYPUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c13-15(14)6-5-11-7-9-3-1-2-4-10(9)8-12(11)15/h5-6,11-12H,1-4,7-8H2.
What are the key properties of 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide?
3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide has a molecular weight of 224.32 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,8,9,9a-octahydrobenzo[f][1]benzothiole 1,1-dioxide is sourced from PubChem (CID 134934440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).