3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile

C9H10N2S — CID 12709181

IUPAC3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile
SMILESCC1=C(C)CC(C#N)(C#N)SC1
InChIInChI=1S/C9H10N2S/c1-7-3-9(5-10,6-11)12-4-8(7)2/h3-4H2,1-2H3
InChIKeyCUQHYCCBNPNWEX-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.25
Rot. Bonds

About 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile

3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile (PubChem CID 12709181) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile.

Molecular Properties

Compound Name3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile
PubChem CID12709181
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile
SMILESCC1=C(C)CC(C#N)(C#N)SC1
InChIInChI=1S/C9H10N2S/c1-7-3-9(5-10,6-11)12-4-8(7)2/h3-4H2,1-2H3
InChIKeyCUQHYCCBNPNWEX-UHFFFAOYSA-N
XLogP2.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile?
The IUPAC name of 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile (CID 12709181) is 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile.
What is the SMILES notation for 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile?
The canonical SMILES for 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile is CC1=C(C)CC(C#N)(C#N)SC1.
What is the InChIKey of 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile?
The InChIKey is CUQHYCCBNPNWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-7-3-9(5-10,6-11)12-4-8(7)2/h3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile?
3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile is sourced from PubChem (CID 12709181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).