2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene

C11H16O2S — CID 15668866

IUPAC2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)S(=O)(=O)C1=CC2C=CC1C2
InChIInChI=1S/C11H16O2S/c1-11(2,3)14(12,13)10-7-8-4-5-9(10)6-8/h4-5,7-9H,6H2,1-3H3
InChIKeyQQUIRZQVCSQUCX-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.29
Rot. Bonds1

About 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene

2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 15668866) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID15668866
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)S(=O)(=O)C1=CC2C=CC1C2
InChIInChI=1S/C11H16O2S/c1-11(2,3)14(12,13)10-7-8-4-5-9(10)6-8/h4-5,7-9H,6H2,1-3H3
InChIKeyQQUIRZQVCSQUCX-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.29
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

2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
2,2,5,5-Tetraethyl-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13641677
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
CID 15506619
(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 15506622
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007
2-Tert-butylsulfonyl-3-ethylbicyclo[2.2.1]hepta-2,5-diene
CID 21609430
2-But-3-enyl-3-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 21609431
2,3-Bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene
CID 14529854
3-(3,7-Dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene
CID 20529825

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene (CID 15668866) is 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene is CC(C)(C)S(=O)(=O)C1=CC2C=CC1C2.
What is the InChIKey of 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is QQUIRZQVCSQUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-11(2,3)14(12,13)10-7-8-4-5-9(10)6-8/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 212.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 15668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).