2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile

C5H6N2O4S2 — CID 14919868

IUPAC2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C5H6N2O4S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h3-5H2
InChIKeyCHEVFBMNPHGCBR-UHFFFAOYSA-N
MW222.25 g/mol
LogP-1.18
Rot. Bonds4

About 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile

2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile (PubChem CID 14919868) has the molecular formula C5H6N2O4S2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile
PubChem CID14919868
Molecular FormulaC5H6N2O4S2
Molecular Weight222.25 g/mol
Exact Mass221.98
IUPAC Name2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C5H6N2O4S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h3-5H2
InChIKeyCHEVFBMNPHGCBR-UHFFFAOYSA-N
XLogP-1.18
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile?
The IUPAC name of 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile (CID 14919868) is 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile is N#CCS(=O)(=O)CS(=O)(=O)CC#N.
What is the InChIKey of 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile?
The InChIKey is CHEVFBMNPHGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h3-5H2.
What are the key properties of 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile?
2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile has a molecular weight of 222.25 g/mol, XLogP of -1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile is sourced from PubChem (CID 14919868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).