(1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide

C10H14O2S — CID 10241849

IUPAC(1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
SMILESO=S1(=O)CCC2C1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C10H14O2S/c11-13(12)6-5-9-7-1-3-8(4-2-7)10(9)13/h1,3,7-10H,2,4-6H2/t7-,8+,9?,10?/m1/s1
InChIKeyDXVRXYKJPYFGNE-XHHQTKHESA-N
MW198.29 g/mol
LogP1.39
Rot. Bonds

About (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide

(1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide (PubChem CID 10241849) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide.

Molecular Properties

Compound Name(1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
PubChem CID10241849
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
SMILESO=S1(=O)CCC2C1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C10H14O2S/c11-13(12)6-5-9-7-1-3-8(4-2-7)10(9)13/h1,3,7-10H,2,4-6H2/t7-,8+,9?,10?/m1/s1
InChIKeyDXVRXYKJPYFGNE-XHHQTKHESA-N
XLogP1.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.39
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-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
4-Thiatricyclo[5.2.2.02,6]undec-8-ene
CID 429400
3lambda6,9lambda6-Dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
CID 134976032
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
(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,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
CID 11573904
(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
4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 90482390
(1R,2S,6S,7R)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
CID 98156853
(1R,2S,6R,7R)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
CID 98156856

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
The IUPAC name of (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide (CID 10241849) is (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide.
What is the SMILES notation for (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
The canonical SMILES for (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide is O=S1(=O)CCC2C1[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
The InChIKey is DXVRXYKJPYFGNE-XHHQTKHESA-N. The full InChI is InChI=1S/C10H14O2S/c11-13(12)6-5-9-7-1-3-8(4-2-7)10(9)13/h1,3,7-10H,2,4-6H2/t7-,8+,9?,10?/m1/s1.
What are the key properties of (1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
(1R,7S)-3λ6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide has a molecular weight of 198.29 g/mol, XLogP of 1.39, 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[5.2.2.02,6]undec-8-ene 3,3-dioxide is sourced from PubChem (CID 10241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).