5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile

C13H15FN2O2S2 — CID 115683060

IUPAC5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCS1
InChIInChI=1S/C13H15FN2O2S2/c1-13(2)9-16(5-6-19-13)20(17,18)11-3-4-12(14)10(7-11)8-15/h3-4,7H,5-6,9H2,1-2H3
InChIKeyLAJOGEDLSCLNGA-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.21
Rot. Bonds2

About 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile

5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile (PubChem CID 115683060) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
PubChem CID115683060
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Name5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCS1
InChIInChI=1S/C13H15FN2O2S2/c1-13(2)9-16(5-6-19-13)20(17,18)11-3-4-12(14)10(7-11)8-15/h3-4,7H,5-6,9H2,1-2H3
InChIKeyLAJOGEDLSCLNGA-UHFFFAOYSA-N
XLogP2.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile?
The IUPAC name of 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile (CID 115683060) is 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile is CC1(C)CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCS1.
What is the InChIKey of 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile?
The InChIKey is LAJOGEDLSCLNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c1-13(2)9-16(5-6-19-13)20(17,18)11-3-4-12(14)10(7-11)8-15/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile?
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 115683060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).