3-butylsulfonylpropanenitrile

C7H13NO2S — CID 64692851

IUPAC3-butylsulfonylpropanenitrile
SMILESCCCCS(=O)(=O)CCC#N
InChIInChI=1S/C7H13NO2S/c1-2-3-6-11(9,10)7-4-5-8/h2-4,6-7H2,1H3
InChIKeyXHJJJECQTFDFNU-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.11
Rot. Bonds5

About 3-butylsulfonylpropanenitrile

3-butylsulfonylpropanenitrile (PubChem CID 64692851) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-butylsulfonylpropanenitrile.

Molecular Properties

Compound Name3-butylsulfonylpropanenitrile
PubChem CID64692851
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-butylsulfonylpropanenitrile
SMILESCCCCS(=O)(=O)CCC#N
InChIInChI=1S/C7H13NO2S/c1-2-3-6-11(9,10)7-4-5-8/h2-4,6-7H2,1H3
InChIKeyXHJJJECQTFDFNU-UHFFFAOYSA-N
XLogP1.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonylpropanenitrile?
The IUPAC name of 3-butylsulfonylpropanenitrile (CID 64692851) is 3-butylsulfonylpropanenitrile.
What is the SMILES notation for 3-butylsulfonylpropanenitrile?
The canonical SMILES for 3-butylsulfonylpropanenitrile is CCCCS(=O)(=O)CCC#N.
What is the InChIKey of 3-butylsulfonylpropanenitrile?
The InChIKey is XHJJJECQTFDFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-2-3-6-11(9,10)7-4-5-8/h2-4,6-7H2,1H3.
What are the key properties of 3-butylsulfonylpropanenitrile?
3-butylsulfonylpropanenitrile has a molecular weight of 175.25 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonylpropanenitrile is sourced from PubChem (CID 64692851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).