6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide

C13H20O4S2 — CID 4872857

IUPAC6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
SMILESCCCCS(=O)(=O)C12CCS(=O)(=O)C1C1C=CC2C1
InChIInChI=1S/C13H20O4S2/c1-2-3-7-19(16,17)13-6-8-18(14,15)12(13)10-4-5-11(13)9-10/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyREWIUTOSFXGWLJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP1.33
Rot. Bonds4

About 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide

6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide (PubChem CID 4872857) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide.

Molecular Properties

Compound Name6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
PubChem CID4872857
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
SMILESCCCCS(=O)(=O)C12CCS(=O)(=O)C1C1C=CC2C1
InChIInChI=1S/C13H20O4S2/c1-2-3-7-19(16,17)13-6-8-18(14,15)12(13)10-4-5-11(13)9-10/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyREWIUTOSFXGWLJ-UHFFFAOYSA-N
XLogP1.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Butane-1-sulfonyl)-6-[(Z)-2-(butane-1-sulfonyl)-vinyl]-bicyclo[2.2.1]hept-2-ene
CID 5286931
5-(Butylsulfonyl)-6-[2-(butylsulfonyl)vinyl]bicyclo[2.2.1]hept-2-ene
CID 7245014
(1E)-1-(butylsulfonyl)-2-[3-(butylsulfonyl)bicyclo[2.2.1]hept-5-en-2-yl]ethene
CID 5286932
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-2,2-dioxide
CID 145022
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
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
(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

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
The IUPAC name of 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide (CID 4872857) is 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide.
What is the SMILES notation for 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
The canonical SMILES for 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide is CCCCS(=O)(=O)C12CCS(=O)(=O)C1C1C=CC2C1.
What is the InChIKey of 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
The InChIKey is REWIUTOSFXGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-2-3-7-19(16,17)13-6-8-18(14,15)12(13)10-4-5-11(13)9-10/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide has a molecular weight of 304.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide is sourced from PubChem (CID 4872857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).