2-(methylsulfanylmethylidene)propanedinitrile

C5H4N2S — CID 18979789

IUPAC2-(methylsulfanylmethylidene)propanedinitrile
SMILESCSC=C(C#N)C#N
InChIInChI=1S/C5H4N2S/c1-8-4-5(2-6)3-7/h4H,1H3
InChIKeyRVDZIDDYLIPTDR-UHFFFAOYSA-N
MW124.17 g/mol
LogP1.28
Rot. Bonds1

About 2-(methylsulfanylmethylidene)propanedinitrile

2-(methylsulfanylmethylidene)propanedinitrile (PubChem CID 18979789) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is 2-(methylsulfanylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(methylsulfanylmethylidene)propanedinitrile
PubChem CID18979789
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Name2-(methylsulfanylmethylidene)propanedinitrile
SMILESCSC=C(C#N)C#N
InChIInChI=1S/C5H4N2S/c1-8-4-5(2-6)3-7/h4H,1H3
InChIKeyRVDZIDDYLIPTDR-UHFFFAOYSA-N
XLogP1.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(methylsulfanylmethylidene)propanedinitrile?
The IUPAC name of 2-(methylsulfanylmethylidene)propanedinitrile (CID 18979789) is 2-(methylsulfanylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(methylsulfanylmethylidene)propanedinitrile?
The canonical SMILES for 2-(methylsulfanylmethylidene)propanedinitrile is CSC=C(C#N)C#N.
What is the InChIKey of 2-(methylsulfanylmethylidene)propanedinitrile?
The InChIKey is RVDZIDDYLIPTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c1-8-4-5(2-6)3-7/h4H,1H3.
What are the key properties of 2-(methylsulfanylmethylidene)propanedinitrile?
2-(methylsulfanylmethylidene)propanedinitrile has a molecular weight of 124.17 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethylidene)propanedinitrile is sourced from PubChem (CID 18979789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).