2-cyclopropylsulfonylacetonitrile

C5H7NO2S — CID 56604721

IUPAC2-cyclopropylsulfonylacetonitrile
SMILESN#CCS(=O)(=O)C1CC1
InChIInChI=1S/C5H7NO2S/c6-3-4-9(7,8)5-1-2-5/h5H,1-2,4H2
InChIKeyVCXXULKHKGKURQ-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.09
Rot. Bonds2

About 2-cyclopropylsulfonylacetonitrile

2-cyclopropylsulfonylacetonitrile (PubChem CID 56604721) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-cyclopropylsulfonylacetonitrile.

Molecular Properties

Compound Name2-cyclopropylsulfonylacetonitrile
PubChem CID56604721
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name2-cyclopropylsulfonylacetonitrile
SMILESN#CCS(=O)(=O)C1CC1
InChIInChI=1S/C5H7NO2S/c6-3-4-9(7,8)5-1-2-5/h5H,1-2,4H2
InChIKeyVCXXULKHKGKURQ-UHFFFAOYSA-N
XLogP0.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonylacetonitrile?
The IUPAC name of 2-cyclopropylsulfonylacetonitrile (CID 56604721) is 2-cyclopropylsulfonylacetonitrile.
What is the SMILES notation for 2-cyclopropylsulfonylacetonitrile?
The canonical SMILES for 2-cyclopropylsulfonylacetonitrile is N#CCS(=O)(=O)C1CC1.
What is the InChIKey of 2-cyclopropylsulfonylacetonitrile?
The InChIKey is VCXXULKHKGKURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c6-3-4-9(7,8)5-1-2-5/h5H,1-2,4H2.
What are the key properties of 2-cyclopropylsulfonylacetonitrile?
2-cyclopropylsulfonylacetonitrile has a molecular weight of 145.18 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonylacetonitrile is sourced from PubChem (CID 56604721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).