4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile

C13H13F3N2O2S — CID 103739592

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCS(=O)(=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12-8-11(3-2-10(12)9-17)18-4-1-6-21(19,20)7-5-18/h2-3,8H,1,4-7H2
InChIKeyGRXKIEGYWAUQBN-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.20
Rot. Bonds1

About 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 103739592) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID103739592
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCS(=O)(=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12-8-11(3-2-10(12)9-17)18-4-1-6-21(19,20)7-5-18/h2-3,8H,1,4-7H2
InChIKeyGRXKIEGYWAUQBN-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

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
CID 104530048
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
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-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554344
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile (CID 103739592) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCCS(=O)(=O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is GRXKIEGYWAUQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)12-8-11(3-2-10(12)9-17)18-4-1-6-21(19,20)7-5-18/h2-3,8H,1,4-7H2.
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(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 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103739592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).