3-(2-methylsulfonylethyl)oxolane-3-carbonitrile

C8H13NO3S — CID 65395210

IUPAC3-(2-methylsulfonylethyl)oxolane-3-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CCOC1
InChIInChI=1S/C8H13NO3S/c1-13(10,11)5-3-8(6-9)2-4-12-7-8/h2-5,7H2,1H3
InChIKeyFFLPERAVPXTODJ-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.35
Rot. Bonds3

About 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile

3-(2-methylsulfonylethyl)oxolane-3-carbonitrile (PubChem CID 65395210) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methylsulfonylethyl)oxolane-3-carbonitrile
PubChem CID65395210
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(2-methylsulfonylethyl)oxolane-3-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CCOC1
InChIInChI=1S/C8H13NO3S/c1-13(10,11)5-3-8(6-9)2-4-12-7-8/h2-5,7H2,1H3
InChIKeyFFLPERAVPXTODJ-UHFFFAOYSA-N
XLogP0.35
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile?
The IUPAC name of 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile (CID 65395210) is 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile is CS(=O)(=O)CCC1(C#N)CCOC1.
What is the InChIKey of 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile?
The InChIKey is FFLPERAVPXTODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13(10,11)5-3-8(6-9)2-4-12-7-8/h2-5,7H2,1H3.
What are the key properties of 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile?
3-(2-methylsulfonylethyl)oxolane-3-carbonitrile has a molecular weight of 203.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 65395210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).