(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide

C12H14O2S — CID 124780085

IUPAC(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@@H]2C1
InChIInChI=1S/C12H14O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-12H,5-6H2/t7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyXVHVDAARNKCOKB-IXJGYNTHSA-N
MW222.31 g/mol
LogP1.27
Rot. Bonds

About (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide

(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide (PubChem CID 124780085) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide.

Molecular Properties

Compound Name(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
PubChem CID124780085
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@@H]2C1
InChIInChI=1S/C12H14O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-12H,5-6H2/t7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyXVHVDAARNKCOKB-IXJGYNTHSA-N
XLogP1.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide with MolForge

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Related Compounds

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CID 429400
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 429399
(1R,7S)-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 10241849
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
CID 10262143
(1S,2R,6S,7R)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
CID 10329678
(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 13225298
(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
CID 42586739
4-Thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
CID 90482389
4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 90482390
(1R,7S,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 92435228

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The IUPAC name of (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide (CID 124780085) is (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide.
What is the SMILES notation for (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The canonical SMILES for (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide is O=S1(=O)C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@@H]2C1.
What is the InChIKey of (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The InChIKey is XVHVDAARNKCOKB-IXJGYNTHSA-N. The full InChI is InChI=1S/C12H14O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-12H,5-6H2/t7-,8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide has a molecular weight of 222.31 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide is sourced from PubChem (CID 124780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).