(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one

C13H20O3S — CID 90226439

IUPAC(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESC/C=C1/C(=O)C2(CS(C)(=O)=O)CCC1C2(C)C
InChIInChI=1S/C13H20O3S/c1-5-9-10-6-7-13(11(9)14,12(10,2)3)8-17(4,15)16/h5,10H,6-8H2,1-4H3/b9-5+
InChIKeyKKTPRHHBOPFNRT-WEVVVXLNSA-N
MW256.37 g/mol
LogP1.98
Rot. Bonds2

About (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one

(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 90226439) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID90226439
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESC/C=C1/C(=O)C2(CS(C)(=O)=O)CCC1C2(C)C
InChIInChI=1S/C13H20O3S/c1-5-9-10-6-7-13(11(9)14,12(10,2)3)8-17(4,15)16/h5,10H,6-8H2,1-4H3/b9-5+
InChIKeyKKTPRHHBOPFNRT-WEVVVXLNSA-N
XLogP1.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one (CID 90226439) is (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one is C/C=C1/C(=O)C2(CS(C)(=O)=O)CCC1C2(C)C.
What is the InChIKey of (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is KKTPRHHBOPFNRT-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H20O3S/c1-5-9-10-6-7-13(11(9)14,12(10,2)3)8-17(4,15)16/h5,10H,6-8H2,1-4H3/b9-5+.
What are the key properties of (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).