[3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C17H24N2O4S2 — CID 139975108

About [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139975108) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 139975108
• Molecular Formula: C17H24N2O4S2
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.12
• IUPAC Name: [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)OS(C)(C)CC=C(C#N)C#N)C(=O)C2
• InChI: InChI=1S/C17H24N2O4S2/c1-16(2)14-5-7-17(16,15(20)9-14)12-25(21,22)23-24(3,4)8-6-13(10-18)11-19/h6,14H,5,7-9,12H2,1-4H3
• InChIKey: DGHXXGCJVORWRY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 108.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139975108) is [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(C)(C)CC=C(C#N)C#N)C(=O)C2.

What is the InChIKey of [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is DGHXXGCJVORWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-16(2)14-5-7-17(16,15(20)9-14)12-25(21,22)23-24(3,4)8-6-13(10-18)11-19/h6,14H,5,7-9,12H2,1-4H3.

What are the key properties of [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 384.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139975108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).