2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile

C14H18N2O2S2 — CID 107927610

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(C)cc1C#N
InChIInChI=1S/C14H18N2O2S2/c1-3-20(17,18)14-10-19-7-6-16(14)13-5-4-11(2)8-12(13)9-15/h4-5,8,14H,3,6-7,10H2,1-2H3
InChIKeyXOVCKYROOOLJAC-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.18
Rot. Bonds3

About 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile

2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile (PubChem CID 107927610) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
PubChem CID107927610
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(C)cc1C#N
InChIInChI=1S/C14H18N2O2S2/c1-3-20(17,18)14-10-19-7-6-16(14)13-5-4-11(2)8-12(13)9-15/h4-5,8,14H,3,6-7,10H2,1-2H3
InChIKeyXOVCKYROOOLJAC-UHFFFAOYSA-N
XLogP2.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile (CID 107927610) is 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile is CCS(=O)(=O)C1CSCCN1c1ccc(C)cc1C#N.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile?
The InChIKey is XOVCKYROOOLJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-3-20(17,18)14-10-19-7-6-16(14)13-5-4-11(2)8-12(13)9-15/h4-5,8,14H,3,6-7,10H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile?
2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile has a molecular weight of 310.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile is sourced from PubChem (CID 107927610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).