2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile

C12H20N2O2S — CID 43581425

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O2S/c13-10-11-4-2-1-3-5-12(11)14-6-8-17(15,16)9-7-14/h11-12H,1-9H2
InChIKeyPJHLMMKOWGWWFU-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.19
Rot. Bonds1

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile

2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile (PubChem CID 43581425) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
PubChem CID43581425
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O2S/c13-10-11-4-2-1-3-5-12(11)14-6-8-17(15,16)9-7-14/h11-12H,1-9H2
InChIKeyPJHLMMKOWGWWFU-UHFFFAOYSA-N
XLogP1.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclopropylpiperazin-1-yl)cycloheptane-1-carbonitrile
CID 61441141
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
CID 102883430
2-(8-azaspiro[4.5]decan-8-yl)cyclohexane-1-carbonitrile
CID 55166038
2-morpholin-4-ylcyclohexane-1-carbonitrile
CID 43291520
2-(4-hydroxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291712
2-(4,4-diethylpiperidin-1-yl)cycloheptane-1-carbonitrile
CID 55166035
2-[4-(methoxymethyl)piperidin-1-yl]cycloheptane-1-carbonitrile
CID 63973853
2-[1-(2-cyanocyclohexyl)piperidin-4-yl]acetamide
CID 54989367
2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
CID 107404544
2-(4-propan-2-ylpiperazin-1-yl)cyclopentane-1-carbonitrile
CID 43585250
2-(4-ethylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 61420857
2-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43592079

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile (CID 43581425) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile is N#CC1CCCCCC1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
The InChIKey is PJHLMMKOWGWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-10-11-4-2-1-3-5-12(11)14-6-8-17(15,16)9-7-14/h11-12H,1-9H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 43581425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).