3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene

C12H20OS — CID 170008102

IUPAC3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene
SMILESCS(=O)C1CC2=CC(C)(C)CC(C2)C1
InChIInChI=1S/C12H20OS/c1-12(2)7-9-4-10(8-12)6-11(5-9)14(3)13/h7,10-11H,4-6,8H2,1-3H3
InChIKeySZULSOLUYBTUDC-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.89
Rot. Bonds1

About 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene

3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene (PubChem CID 170008102) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene.

Molecular Properties

Compound Name3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene
PubChem CID170008102
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene
SMILESCS(=O)C1CC2=CC(C)(C)CC(C2)C1
InChIInChI=1S/C12H20OS/c1-12(2)7-9-4-10(8-12)6-11(5-9)14(3)13/h7,10-11H,4-6,8H2,1-3H3
InChIKeySZULSOLUYBTUDC-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene?
The IUPAC name of 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene (CID 170008102) is 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene.
What is the SMILES notation for 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene?
The canonical SMILES for 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene is CS(=O)C1CC2=CC(C)(C)CC(C2)C1.
What is the InChIKey of 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene?
The InChIKey is SZULSOLUYBTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-12(2)7-9-4-10(8-12)6-11(5-9)14(3)13/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene?
3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene has a molecular weight of 212.36 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene is sourced from PubChem (CID 170008102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).