4-(2-ethylsulfonylethyl)oxane-4-carbonitrile

C10H17NO3S — CID 65394169

IUPAC4-(2-ethylsulfonylethyl)oxane-4-carbonitrile
SMILESCCS(=O)(=O)CCC1(C#N)CCOCC1
InChIInChI=1S/C10H17NO3S/c1-2-15(12,13)8-5-10(9-11)3-6-14-7-4-10/h2-8H2,1H3
InChIKeyWULHZWTVGYLNNS-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.13
Rot. Bonds4

About 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile

4-(2-ethylsulfonylethyl)oxane-4-carbonitrile (PubChem CID 65394169) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-ethylsulfonylethyl)oxane-4-carbonitrile
PubChem CID65394169
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-(2-ethylsulfonylethyl)oxane-4-carbonitrile
SMILESCCS(=O)(=O)CCC1(C#N)CCOCC1
InChIInChI=1S/C10H17NO3S/c1-2-15(12,13)8-5-10(9-11)3-6-14-7-4-10/h2-8H2,1H3
InChIKeyWULHZWTVGYLNNS-UHFFFAOYSA-N
XLogP1.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile (CID 65394169) is 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile is CCS(=O)(=O)CCC1(C#N)CCOCC1.
What is the InChIKey of 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile?
The InChIKey is WULHZWTVGYLNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-2-15(12,13)8-5-10(9-11)3-6-14-7-4-10/h2-8H2,1H3.
What are the key properties of 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile?
4-(2-ethylsulfonylethyl)oxane-4-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethyl)oxane-4-carbonitrile is sourced from PubChem (CID 65394169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).