2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile

C13H13F3N2O2S — CID 102883416

IUPAC2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
SMILESCC1CS(=O)(=O)CCN1c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2S/c1-9-8-21(19,20)5-4-18(9)12-3-2-11(13(14,15)16)6-10(12)7-17/h2-3,6,9H,4-5,8H2,1H3
InChIKeyMNKINNIBFBCVFZ-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.20
Rot. Bonds1

About 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 102883416) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID102883416
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
SMILESCC1CS(=O)(=O)CCN1c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2S/c1-9-8-21(19,20)5-4-18(9)12-3-2-11(13(14,15)16)6-10(12)7-17/h2-3,6,9H,4-5,8H2,1H3
InChIKeyMNKINNIBFBCVFZ-UHFFFAOYSA-N
XLogP2.20
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
2-(2,5-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzonitrile
CID 43544774
2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 62663598
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
CID 115911319
3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 107107340
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 102883404
4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 107085438
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
CID 102883397
4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102884564
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115316994
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile (CID 102883416) is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile is CC1CS(=O)(=O)CCN1c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is MNKINNIBFBCVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-9-8-21(19,20)5-4-18(9)12-3-2-11(13(14,15)16)6-10(12)7-17/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile?
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 318.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102883416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).