2-(sulfanylmethylidene)propanedinitrile

C4H2N2S — CID 19801161

IUPAC2-(sulfanylmethylidene)propanedinitrile
SMILESN#CC(C#N)=CS
InChIInChI=1S/C4H2N2S/c5-1-4(2-6)3-7/h3,7H
InChIKeyUJWOXWFOHFDIEO-UHFFFAOYSA-N
MW110.14 g/mol
LogP0.85
Rot. Bonds

About 2-(sulfanylmethylidene)propanedinitrile

2-(sulfanylmethylidene)propanedinitrile (PubChem CID 19801161) has the molecular formula C4H2N2S and a molecular weight of 110.14 g/mol. Its IUPAC name is 2-(sulfanylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(sulfanylmethylidene)propanedinitrile
PubChem CID19801161
Molecular FormulaC4H2N2S
Molecular Weight110.14 g/mol
Exact Mass109.99
IUPAC Name2-(sulfanylmethylidene)propanedinitrile
SMILESN#CC(C#N)=CS
InChIInChI=1S/C4H2N2S/c5-1-4(2-6)3-7/h3,7H
InChIKeyUJWOXWFOHFDIEO-UHFFFAOYSA-N
XLogP0.85
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.14
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-((Methylthio)methylene)malononitrile
CID 18979789
Dicyanovinyl sulfide
CID 129891906
(Z)-2-methyl-3-sulfanylprop-2-enenitrile
CID 135000040
2,3-Bis(sulfanylmethyl)but-2-enedinitrile
CID 57052277
2-[1,3-Bis(sulfanyl)propan-2-ylidene]propanedinitrile
CID 88118412
Sodium 2,2-dicyanoethenethiolate
CID 88425685
CID 160139387
CID 160139387
2-Methanethioylprop-2-enenitrile
CID 173435390
Dipotassium;hydride;2-(sulfanylmethylidene)propanedinitrile
CID 173458500

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethylidene)propanedinitrile?
The IUPAC name of 2-(sulfanylmethylidene)propanedinitrile (CID 19801161) is 2-(sulfanylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(sulfanylmethylidene)propanedinitrile?
The canonical SMILES for 2-(sulfanylmethylidene)propanedinitrile is N#CC(C#N)=CS.
What is the InChIKey of 2-(sulfanylmethylidene)propanedinitrile?
The InChIKey is UJWOXWFOHFDIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2S/c5-1-4(2-6)3-7/h3,7H.
What are the key properties of 2-(sulfanylmethylidene)propanedinitrile?
2-(sulfanylmethylidene)propanedinitrile has a molecular weight of 110.14 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethylidene)propanedinitrile is sourced from PubChem (CID 19801161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).