4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile

C12H11F3N2OS — CID 60584985

IUPAC4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCS(=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)11-7-10(2-1-9(11)8-16)17-3-5-19(18)6-4-17/h1-2,7H,3-6H2
InChIKeyOYDCVUALNLSPIG-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.15
Rot. Bonds1

About 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile

4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 60584985) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID60584985
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCS(=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)11-7-10(2-1-9(11)8-16)17-3-5-19(18)6-4-17/h1-2,7H,3-6H2
InChIKeyOYDCVUALNLSPIG-UHFFFAOYSA-N
XLogP2.15
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140
2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 56583913
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile (CID 60584985) is 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCS(=O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is OYDCVUALNLSPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)11-7-10(2-1-9(11)8-16)17-3-5-19(18)6-4-17/h1-2,7H,3-6H2.
What are the key properties of 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 288.29 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 60584985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).