2-propan-2-ylsulfonylacetonitrile

C5H9NO2S — CID 2778530

IUPAC2-propan-2-ylsulfonylacetonitrile
SMILESCC(C)S(=O)(=O)CC#N
InChIInChI=1S/C5H9NO2S/c1-5(2)9(7,8)4-3-6/h5H,4H2,1-2H3
InChIKeyFJZQCBCJTUWIOQ-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.33
Rot. Bonds2

About 2-propan-2-ylsulfonylacetonitrile

2-propan-2-ylsulfonylacetonitrile (PubChem CID 2778530) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylacetonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfonylacetonitrile
PubChem CID2778530
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-propan-2-ylsulfonylacetonitrile
SMILESCC(C)S(=O)(=O)CC#N
InChIInChI=1S/C5H9NO2S/c1-5(2)9(7,8)4-3-6/h5H,4H2,1-2H3
InChIKeyFJZQCBCJTUWIOQ-UHFFFAOYSA-N
XLogP0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylacetonitrile?
The IUPAC name of 2-propan-2-ylsulfonylacetonitrile (CID 2778530) is 2-propan-2-ylsulfonylacetonitrile.
What is the SMILES notation for 2-propan-2-ylsulfonylacetonitrile?
The canonical SMILES for 2-propan-2-ylsulfonylacetonitrile is CC(C)S(=O)(=O)CC#N.
What is the InChIKey of 2-propan-2-ylsulfonylacetonitrile?
The InChIKey is FJZQCBCJTUWIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-5(2)9(7,8)4-3-6/h5H,4H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylacetonitrile?
2-propan-2-ylsulfonylacetonitrile has a molecular weight of 147.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylacetonitrile is sourced from PubChem (CID 2778530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).