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

C16H26O2S — CID 10540986

IUPAC(1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene
SMILES[2H]C1=C[C@H]2CC[C@@H]1C(CCCC)=C2S(=O)(=O)C(C)(C)C
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/i8D
InChIKeyZLQMZCNHOWGRDN-RWYOHBPWSA-N
MW283.46 g/mol
LogP4.24
Rot. Bonds4

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

(1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene (PubChem CID 10540986) has the molecular formula C16H26O2S and a molecular weight of 283.46 g/mol. Its IUPAC name is (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene
PubChem CID10540986
Molecular FormulaC16H26O2S
Molecular Weight283.46 g/mol
Exact Mass283.17
IUPAC Name(1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene
SMILES[2H]C1=C[C@H]2CC[C@@H]1C(CCCC)=C2S(=O)(=O)C(C)(C)C
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/i8D
InChIKeyZLQMZCNHOWGRDN-RWYOHBPWSA-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 ≤ 500283.46
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 (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene (CID 10540986) is (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene is [2H]C1=C[C@H]2CC[C@@H]1C(CCCC)=C2S(=O)(=O)C(C)(C)C.
What is the InChIKey of (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene?
The InChIKey is ZLQMZCNHOWGRDN-RWYOHBPWSA-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/i8D.
What are the key properties of (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene?
(1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene has a molecular weight of 283.46 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 (1R,4S)-3-butyl-2-tert-butylsulfonyl-5-deuteriobicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 10540986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).