2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile

C13H22N2O2S — CID 102883430

IUPAC2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
SMILESCC1CS(=O)(=O)CCN1C1CCCCCC1C#N
InChIInChI=1S/C13H22N2O2S/c1-11-10-18(16,17)8-7-15(11)13-6-4-2-3-5-12(13)9-14/h11-13H,2-8,10H2,1H3
InChIKeyYTJJCQVHDHJKQX-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.58
Rot. Bonds1

About 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile (PubChem CID 102883430) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
PubChem CID102883430
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
SMILESCC1CS(=O)(=O)CCN1C1CCCCCC1C#N
InChIInChI=1S/C13H22N2O2S/c1-11-10-18(16,17)8-7-15(11)13-6-4-2-3-5-12(13)9-14/h11-13H,2-8,10H2,1H3
InChIKeyYTJJCQVHDHJKQX-UHFFFAOYSA-N
XLogP1.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
CID 43581425
N-[[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclobutyl]methyl]propan-2-amine
CID 102886942
2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)cyclopentane-1-carbonitrile
CID 79931664
2-(3-methylsulfonylthiomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 66381997
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclopentane-1-carbonitrile
CID 79938282
2-[2-(hydroxymethyl)piperidin-1-yl]cycloheptane-1-carbonitrile
CID 61406591
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclobutan-1-amine
CID 102887540
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 102886086
2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
CID 62743497
2-(2-ethyl-5-methylpyrrolidin-1-yl)cycloheptane-1-carbonitrile
CID 83227821
2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile
CID 63923529
4-(2-cyanocycloheptyl)morpholine-3-carboxamide
CID 83102320

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile (CID 102883430) is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile is CC1CS(=O)(=O)CCN1C1CCCCCC1C#N.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
The InChIKey is YTJJCQVHDHJKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11-10-18(16,17)8-7-15(11)13-6-4-2-3-5-12(13)9-14/h11-13H,2-8,10H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile?
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 1.58, 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)cycloheptane-1-carbonitrile is sourced from PubChem (CID 102883430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).