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

C12H12O2S — CID 98482070

IUPAC(1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
SMILESO=S1(=O)CC2=C(C1)[C@H]1C=C[C@H]2[C@H]2C=C[C@@H]21
InChIInChI=1S/C12H12O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-10H,5-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyKQONMLFOCFSNEW-XKNYDFJKSA-N
MW220.29 g/mol
LogP1.33
Rot. Bonds

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

(1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide (PubChem CID 98482070) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide.

Molecular Properties

Compound Name(1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
PubChem CID98482070
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name(1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
SMILESO=S1(=O)CC2=C(C1)[C@H]1C=C[C@H]2[C@H]2C=C[C@@H]21
InChIInChI=1S/C12H12O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-10H,5-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyKQONMLFOCFSNEW-XKNYDFJKSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-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
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
CID 10262143
8,9,10-Trimethylidene-4lambda6-thiatricyclo[5.2.2.02,6]undec-2(6)-ene 4,4-dioxide
CID 15204457
13-Methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide
CID 15204461
7a,8,11b,11c-Tetrahydronaphtho[2,1-b][1]benzothiole 7,7-dioxide
CID 22294614
1,3,3a,4,6,7,8,9,9a,9b-Decahydronaphtho[1,2-c]thiophene 2,2-dioxide
CID 24209428
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
(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 94034905
(3aR,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 94034906

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide?
The IUPAC name of (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide (CID 98482070) is (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide.
What is the SMILES notation for (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide?
The canonical SMILES for (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide is O=S1(=O)CC2=C(C1)[C@H]1C=C[C@H]2[C@H]2C=C[C@@H]21.
What is the InChIKey of (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide?
The InChIKey is KQONMLFOCFSNEW-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H12O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-10H,5-6H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide?
(1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide has a molecular weight of 220.29 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide is sourced from PubChem (CID 98482070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).