3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile

C9H15NO3S — CID 65395215

IUPAC3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile
SMILESCS(=O)(=O)CCCC1(C#N)CCOC1
InChIInChI=1S/C9H15NO3S/c1-14(11,12)6-2-3-9(7-10)4-5-13-8-9/h2-6,8H2,1H3
InChIKeyOHMTWPSVRILVRW-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds4

About 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile

3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile (PubChem CID 65395215) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile
PubChem CID65395215
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile
SMILESCS(=O)(=O)CCCC1(C#N)CCOC1
InChIInChI=1S/C9H15NO3S/c1-14(11,12)6-2-3-9(7-10)4-5-13-8-9/h2-6,8H2,1H3
InChIKeyOHMTWPSVRILVRW-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile?
The IUPAC name of 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile (CID 65395215) is 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile is CS(=O)(=O)CCCC1(C#N)CCOC1.
What is the InChIKey of 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile?
The InChIKey is OHMTWPSVRILVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-14(11,12)6-2-3-9(7-10)4-5-13-8-9/h2-6,8H2,1H3.
What are the key properties of 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile?
3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropyl)oxolane-3-carbonitrile is sourced from PubChem (CID 65395215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).