2-(cyanomethylsulfinyl)acetonitrile

C4H4N2OS — CID 2737261

IUPAC2-(cyanomethylsulfinyl)acetonitrile
SMILESN#CCS(=O)CC#N
InChIInChI=1S/C4H4N2OS/c5-1-3-8(7)4-2-6/h3-4H2
InChIKeyWPJINIOPTBCURQ-UHFFFAOYSA-N
MW128.16 g/mol
LogP-0.22
Rot. Bonds2

About 2-(cyanomethylsulfinyl)acetonitrile

2-(cyanomethylsulfinyl)acetonitrile (PubChem CID 2737261) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 2-(cyanomethylsulfinyl)acetonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfinyl)acetonitrile
PubChem CID2737261
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name2-(cyanomethylsulfinyl)acetonitrile
SMILESN#CCS(=O)CC#N
InChIInChI=1S/C4H4N2OS/c5-1-3-8(7)4-2-6/h3-4H2
InChIKeyWPJINIOPTBCURQ-UHFFFAOYSA-N
XLogP-0.22
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfinyl)acetonitrile?
The IUPAC name of 2-(cyanomethylsulfinyl)acetonitrile (CID 2737261) is 2-(cyanomethylsulfinyl)acetonitrile.
What is the SMILES notation for 2-(cyanomethylsulfinyl)acetonitrile?
The canonical SMILES for 2-(cyanomethylsulfinyl)acetonitrile is N#CCS(=O)CC#N.
What is the InChIKey of 2-(cyanomethylsulfinyl)acetonitrile?
The InChIKey is WPJINIOPTBCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c5-1-3-8(7)4-2-6/h3-4H2.
What are the key properties of 2-(cyanomethylsulfinyl)acetonitrile?
2-(cyanomethylsulfinyl)acetonitrile has a molecular weight of 128.16 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfinyl)acetonitrile is sourced from PubChem (CID 2737261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).