2-(2-methylsulfonylcyclopentylidene)propanedinitrile

C9H10N2O2S — CID 130557351

IUPAC2-(2-methylsulfonylcyclopentylidene)propanedinitrile
SMILESCS(=O)(=O)C1CCCC1=C(C#N)C#N
InChIInChI=1S/C9H10N2O2S/c1-14(12,13)9-4-2-3-8(9)7(5-10)6-11/h9H,2-4H2,1H3
InChIKeyUCXCBRZZGXDICP-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.93
Rot. Bonds1

About 2-(2-methylsulfonylcyclopentylidene)propanedinitrile

2-(2-methylsulfonylcyclopentylidene)propanedinitrile (PubChem CID 130557351) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-(2-methylsulfonylcyclopentylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylcyclopentylidene)propanedinitrile
PubChem CID130557351
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-(2-methylsulfonylcyclopentylidene)propanedinitrile
SMILESCS(=O)(=O)C1CCCC1=C(C#N)C#N
InChIInChI=1S/C9H10N2O2S/c1-14(12,13)9-4-2-3-8(9)7(5-10)6-11/h9H,2-4H2,1H3
InChIKeyUCXCBRZZGXDICP-UHFFFAOYSA-N
XLogP0.93
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylcyclopentylidene)propanedinitrile?
The IUPAC name of 2-(2-methylsulfonylcyclopentylidene)propanedinitrile (CID 130557351) is 2-(2-methylsulfonylcyclopentylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methylsulfonylcyclopentylidene)propanedinitrile?
The canonical SMILES for 2-(2-methylsulfonylcyclopentylidene)propanedinitrile is CS(=O)(=O)C1CCCC1=C(C#N)C#N.
What is the InChIKey of 2-(2-methylsulfonylcyclopentylidene)propanedinitrile?
The InChIKey is UCXCBRZZGXDICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-14(12,13)9-4-2-3-8(9)7(5-10)6-11/h9H,2-4H2,1H3.
What are the key properties of 2-(2-methylsulfonylcyclopentylidene)propanedinitrile?
2-(2-methylsulfonylcyclopentylidene)propanedinitrile has a molecular weight of 210.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylcyclopentylidene)propanedinitrile is sourced from PubChem (CID 130557351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).