(1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene

C16H26O2S — CID 10588992

IUPAC(1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene
SMILESCCCCC1=C(S(=O)(=O)C(C)(C)C)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C16H26O2S/c1-5-6-7-14-12-8-10-13(11-9-12)15(14)19(17,18)16(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyZLQMZCNHOWGRDN-OLZOCXBDSA-N
MW282.45 g/mol
LogP4.24
Rot. Bonds4

About (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene

(1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 10588992) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene
PubChem CID10588992
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name(1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene
SMILESCCCCC1=C(S(=O)(=O)C(C)(C)C)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C16H26O2S/c1-5-6-7-14-12-8-10-13(11-9-12)15(14)19(17,18)16(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyZLQMZCNHOWGRDN-OLZOCXBDSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene (CID 10588992) is (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene is CCCCC1=C(S(=O)(=O)C(C)(C)C)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is ZLQMZCNHOWGRDN-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H26O2S/c1-5-6-7-14-12-8-10-13(11-9-12)15(14)19(17,18)16(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene?
(1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 282.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-butyl-3-tert-butylsulfonylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 10588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).