(1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide

C11H16O2S — CID 10059045

IUPAC(1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide
SMILESO=S1(=O)CCC2C1[C@H]1C=C[C@@H]2CCC1
InChIInChI=1S/C11H16O2S/c12-14(13)7-6-10-8-2-1-3-9(5-4-8)11(10)14/h4-5,8-11H,1-3,6-7H2/t8-,9+,10?,11?/m0/s1
InChIKeyZBETTXIOEXKYJY-IZUQBHJASA-N
MW212.31 g/mol
LogP1.78
Rot. Bonds

About (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide

(1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide (PubChem CID 10059045) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide.

Molecular Properties

Compound Name(1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide
PubChem CID10059045
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name(1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide
SMILESO=S1(=O)CCC2C1[C@H]1C=C[C@@H]2CCC1
InChIInChI=1S/C11H16O2S/c12-14(13)7-6-10-8-2-1-3-9(5-4-8)11(10)14/h4-5,8-11H,1-3,6-7H2/t8-,9+,10?,11?/m0/s1
InChIKeyZBETTXIOEXKYJY-IZUQBHJASA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
(1S,6S,8R,13R,14S,15R)-7lambda6-thiatetracyclo[11.2.1.06,15.08,14]hexadeca-2,11-diene 7,7-dioxide
CID 122205119
1,3,3a,4,7,7a-Hexahydro-2-benzothiophene 2,2-dioxide
CID 145258
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503
(3AR,7AS)-1,3,3A,4,7,7A-Hexahydro-2-benzothiophene 2,2-dioxide
CID 24209373
9lambda6-Thiatricyclo[8.5.0.02,8]pentadeca-1(10),12,14-triene 9,9-dioxide
CID 124199264
(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide
CID 170067266
(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380504
(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 6555860
(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 7059104
13lambda6-Thiatricyclo[5.4.3.01,7]tetradec-9-ene 13,13-dioxide
CID 24209299
13lambda6-Thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide
CID 24209302

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide?
The IUPAC name of (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide (CID 10059045) is (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide.
What is the SMILES notation for (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide?
The canonical SMILES for (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide is O=S1(=O)CCC2C1[C@H]1C=C[C@@H]2CCC1.
What is the InChIKey of (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide?
The InChIKey is ZBETTXIOEXKYJY-IZUQBHJASA-N. The full InChI is InChI=1S/C11H16O2S/c12-14(13)7-6-10-8-2-1-3-9(5-4-8)11(10)14/h4-5,8-11H,1-3,6-7H2/t8-,9+,10?,11?/m0/s1.
What are the key properties of (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide?
(1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide has a molecular weight of 212.31 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3λ6-thiatricyclo[5.3.2.02,6]dodec-11-ene 3,3-dioxide is sourced from PubChem (CID 10059045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).