3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile

C7H9NS — CID 12552724

IUPAC3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile
SMILESCC(C)(C)C(=C=S)C#N
InChIInChI=1S/C7H9NS/c1-7(2,3)6(4-8)5-9/h1-3H3
InChIKeyNUVIDFZLABMDIY-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.08
Rot. Bonds

About 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile

3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile (PubChem CID 12552724) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile
PubChem CID12552724
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile
SMILESCC(C)(C)C(=C=S)C#N
InChIInChI=1S/C7H9NS/c1-7(2,3)6(4-8)5-9/h1-3H3
InChIKeyNUVIDFZLABMDIY-UHFFFAOYSA-N
XLogP2.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile?
The IUPAC name of 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile (CID 12552724) is 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile.
What is the SMILES notation for 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile?
The canonical SMILES for 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile is CC(C)(C)C(=C=S)C#N.
What is the InChIKey of 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile?
The InChIKey is NUVIDFZLABMDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-7(2,3)6(4-8)5-9/h1-3H3.
What are the key properties of 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile?
3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile has a molecular weight of 139.22 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile is sourced from PubChem (CID 12552724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).