(2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide

C9H12O2S — CID 21122530

IUPAC(2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
SMILESO=S1(=O)C[C@@H]2C3C=CC(C3)[C@@H]2C1
InChIInChI=1S/C9H12O2S/c10-12(11)4-8-6-1-2-7(3-6)9(8)5-12/h1-2,6-9H,3-5H2/t6?,7?,8-,9+
InChIKeyQXFZZULXEGYJJE-WZENYGAOSA-N
MW184.26 g/mol
LogP0.85
Rot. Bonds

About (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide

(2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide (PubChem CID 21122530) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide.

Molecular Properties

Compound Name(2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
PubChem CID21122530
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
SMILESO=S1(=O)C[C@@H]2C3C=CC(C3)[C@@H]2C1
InChIInChI=1S/C9H12O2S/c10-12(11)4-8-6-1-2-7(3-6)9(8)5-12/h1-2,6-9H,3-5H2/t6?,7?,8-,9+
InChIKeyQXFZZULXEGYJJE-WZENYGAOSA-N
XLogP0.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.85
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

4,7-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
4,7-Methanobenzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-
CID 290645
4,7-Methanobenzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-2,2-dioxide
CID 145022
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
CID 122205113
(3S)-3-[(Z)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887074
(3S)-3-[(E)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887383
trimethyl-[(3R,5R)-5-methyl-4,4-dioxo-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-en-3-yl]silane
CID 134898114
(2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
CID 155929167
(2R,3S,5R,6S)-3,5-bis(prop-2-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929168
(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2lambda6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
CID 155929169
(2S,3R,5S,6R)-3,5-bis(pent-4-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929170

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
The IUPAC name of (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide (CID 21122530) is (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide.
What is the SMILES notation for (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
The canonical SMILES for (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide is O=S1(=O)C[C@@H]2C3C=CC(C3)[C@@H]2C1.
What is the InChIKey of (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
The InChIKey is QXFZZULXEGYJJE-WZENYGAOSA-N. The full InChI is InChI=1S/C9H12O2S/c10-12(11)4-8-6-1-2-7(3-6)9(8)5-12/h1-2,6-9H,3-5H2/t6?,7?,8-,9+.
What are the key properties of (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
(2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide has a molecular weight of 184.26 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide is sourced from PubChem (CID 21122530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).