4-(2-methyloxolan-3-yl)sulfonylbutanenitrile

C9H15NO3S — CID 75510294

IUPAC4-(2-methyloxolan-3-yl)sulfonylbutanenitrile
SMILESCC1OCCC1S(=O)(=O)CCCC#N
InChIInChI=1S/C9H15NO3S/c1-8-9(4-6-13-8)14(11,12)7-3-2-5-10/h8-9H,2-4,6-7H2,1H3
InChIKeyZWJXLIGTKLHGCJ-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.88
Rot. Bonds4

About 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile

4-(2-methyloxolan-3-yl)sulfonylbutanenitrile (PubChem CID 75510294) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)sulfonylbutanenitrile
PubChem CID75510294
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-(2-methyloxolan-3-yl)sulfonylbutanenitrile
SMILESCC1OCCC1S(=O)(=O)CCCC#N
InChIInChI=1S/C9H15NO3S/c1-8-9(4-6-13-8)14(11,12)7-3-2-5-10/h8-9H,2-4,6-7H2,1H3
InChIKeyZWJXLIGTKLHGCJ-UHFFFAOYSA-N
XLogP0.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile?
The IUPAC name of 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile (CID 75510294) is 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile?
The canonical SMILES for 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile is CC1OCCC1S(=O)(=O)CCCC#N.
What is the InChIKey of 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile?
The InChIKey is ZWJXLIGTKLHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8-9(4-6-13-8)14(11,12)7-3-2-5-10/h8-9H,2-4,6-7H2,1H3.
What are the key properties of 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile?
4-(2-methyloxolan-3-yl)sulfonylbutanenitrile has a molecular weight of 217.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)sulfonylbutanenitrile is sourced from PubChem (CID 75510294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).