8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one

C12H18OS — CID 16752846

IUPAC8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
SMILESC=C1CCC2C(=O)C(SC)C1C2(C)C
InChIInChI=1S/C12H18OS/c1-7-5-6-8-10(13)11(14-4)9(7)12(8,2)3/h8-9,11H,1,5-6H2,2-4H3
InChIKeyOVPQEGQLJGQEQB-UHFFFAOYSA-N
MW210.34 g/mol
LogP2.91
Rot. Bonds1

About 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one

8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one (PubChem CID 16752846) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
PubChem CID16752846
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
SMILESC=C1CCC2C(=O)C(SC)C1C2(C)C
InChIInChI=1S/C12H18OS/c1-7-5-6-8-10(13)11(14-4)9(7)12(8,2)3/h8-9,11H,1,5-6H2,2-4H3
InChIKeyOVPQEGQLJGQEQB-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 52.91
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 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
The IUPAC name of 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one (CID 16752846) is 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one.
What is the SMILES notation for 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
The canonical SMILES for 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one is C=C1CCC2C(=O)C(SC)C1C2(C)C.
What is the InChIKey of 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
The InChIKey is OVPQEGQLJGQEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-7-5-6-8-10(13)11(14-4)9(7)12(8,2)3/h8-9,11H,1,5-6H2,2-4H3.
What are the key properties of 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one has a molecular weight of 210.34 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 16752846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).