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

C12H14O2S — CID 98163641

IUPAC(1R,2R,6R,7R,8S,11S)-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+/m0/s1
InChIKeyXVHVDAARNKCOKB-WGWHJZDNSA-N
MW222.31 g/mol
LogP1.27
Rot. Bonds

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

(1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide (PubChem CID 98163641) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide.

Molecular Properties

Compound Name(1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
PubChem CID98163641
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(1R,2R,6R,7R,8S,11S)-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+/m0/s1
InChIKeyXVHVDAARNKCOKB-WGWHJZDNSA-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 (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide with MolForge

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Related Compounds

(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 124780085
1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide
CID 85085332
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol
CID 99978456
(1R,5S)-3λ6-thiabicyclo[3.1.0]hexane 3,3-dioxide
CID 11116105
(4-cyclopentyl-1,1-dioxothiolan-3-yl)methanamine
CID 84785633
4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid
CID 102567562
(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
CID 11871441
[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride
CID 21206173
9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10657019
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
3λ6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;hydrochloride
CID 170907548

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The IUPAC name of (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide (CID 98163641) is (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide.
What is the SMILES notation for (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The canonical SMILES for (1R,2R,6R,7R,8S,11S)-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 (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The InChIKey is XVHVDAARNKCOKB-WGWHJZDNSA-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+/m0/s1.
What are the key properties of (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
(1R,2R,6R,7R,8S,11S)-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 (1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide is sourced from PubChem (CID 98163641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).