4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile

C13H15ClN2O2S2 — CID 66376592

IUPAC4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCCS(=O)(=O)C1CSCCN1c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2S2/c1-2-20(17,18)13-9-19-6-5-16(13)12-7-11(14)4-3-10(12)8-15/h3-4,7,13H,2,5-6,9H2,1H3
InChIKeyZIJUNZYJWNZUQY-UHFFFAOYSA-N
MW330.86 g/mol
LogP2.53
Rot. Bonds3

About 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile

4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile (PubChem CID 66376592) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
PubChem CID66376592
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCCS(=O)(=O)C1CSCCN1c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2S2/c1-2-20(17,18)13-9-19-6-5-16(13)12-7-11(14)4-3-10(12)8-15/h3-4,7,13H,2,5-6,9H2,1H3
InChIKeyZIJUNZYJWNZUQY-UHFFFAOYSA-N
XLogP2.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile (CID 66376592) is 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile is CCS(=O)(=O)C1CSCCN1c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
The InChIKey is ZIJUNZYJWNZUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-2-20(17,18)13-9-19-6-5-16(13)12-7-11(14)4-3-10(12)8-15/h3-4,7,13H,2,5-6,9H2,1H3.
What are the key properties of 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile has a molecular weight of 330.86 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 66376592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).