2-(2-methylpropylsulfanylmethylidene)propanedinitrile

C8H10N2S — CID 86138647

IUPAC2-(2-methylpropylsulfanylmethylidene)propanedinitrile
SMILESCC(C)CSC=C(C#N)C#N
InChIInChI=1S/C8H10N2S/c1-7(2)5-11-6-8(3-9)4-10/h6-7H,5H2,1-2H3
InChIKeyRXONVXNRHFIOGG-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.31
Rot. Bonds3

About 2-(2-methylpropylsulfanylmethylidene)propanedinitrile

2-(2-methylpropylsulfanylmethylidene)propanedinitrile (PubChem CID 86138647) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylmethylidene)propanedinitrile
PubChem CID86138647
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name2-(2-methylpropylsulfanylmethylidene)propanedinitrile
SMILESCC(C)CSC=C(C#N)C#N
InChIInChI=1S/C8H10N2S/c1-7(2)5-11-6-8(3-9)4-10/h6-7H,5H2,1-2H3
InChIKeyRXONVXNRHFIOGG-UHFFFAOYSA-N
XLogP2.31
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.31
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-(2-methylpropylsulfanylmethylidene)propanedinitrile?
The IUPAC name of 2-(2-methylpropylsulfanylmethylidene)propanedinitrile (CID 86138647) is 2-(2-methylpropylsulfanylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methylpropylsulfanylmethylidene)propanedinitrile?
The canonical SMILES for 2-(2-methylpropylsulfanylmethylidene)propanedinitrile is CC(C)CSC=C(C#N)C#N.
What is the InChIKey of 2-(2-methylpropylsulfanylmethylidene)propanedinitrile?
The InChIKey is RXONVXNRHFIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-7(2)5-11-6-8(3-9)4-10/h6-7H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanylmethylidene)propanedinitrile?
2-(2-methylpropylsulfanylmethylidene)propanedinitrile has a molecular weight of 166.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylmethylidene)propanedinitrile is sourced from PubChem (CID 86138647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).