4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile

C13H20N2O2S — CID 115683420

IUPAC4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile
SMILESCC1(C)CN(C(=O)C2(C#N)CCOCC2)CCS1
InChIInChI=1S/C13H20N2O2S/c1-12(2)10-15(5-8-18-12)11(16)13(9-14)3-6-17-7-4-13/h3-8,10H2,1-2H3
InChIKeyLSFSMLQAYQKKHL-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.66
Rot. Bonds1

About 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile

4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile (PubChem CID 115683420) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile
PubChem CID115683420
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile
SMILESCC1(C)CN(C(=O)C2(C#N)CCOCC2)CCS1
InChIInChI=1S/C13H20N2O2S/c1-12(2)10-15(5-8-18-12)11(16)13(9-14)3-6-17-7-4-13/h3-8,10H2,1-2H3
InChIKeyLSFSMLQAYQKKHL-UHFFFAOYSA-N
XLogP1.66
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
CID 97145239
(1-aminocyclohexyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115734565
1-(2,2-dimethylmorpholine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461376
4-(4-cyclopentylpiperazine-1-carbonyl)oxane-4-carbonitrile
CID 62368811
1-(thiomorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 71683394
1-(2,2-dimethylthiomorpholin-4-yl)-2-(methylamino)ethanone;hydrochloride
CID 119791850
4-(3-morpholin-4-ylpyrrolidine-1-carbonyl)oxane-4-carbonitrile
CID 63516325
1-[4-(1-cyanocyclopropanecarbonyl)piperazine-1-carbonyl]cyclopropane-1-carbonitrile
CID 118199294
1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclopentane-1-carbonitrile
CID 102738630
1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 102737709
(3aS,7aS)-2-(4-cyanooxane-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628449
4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile
CID 154735285

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile?
The IUPAC name of 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile (CID 115683420) is 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile is CC1(C)CN(C(=O)C2(C#N)CCOCC2)CCS1.
What is the InChIKey of 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile?
The InChIKey is LSFSMLQAYQKKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-12(2)10-15(5-8-18-12)11(16)13(9-14)3-6-17-7-4-13/h3-8,10H2,1-2H3.
What are the key properties of 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile?
4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile has a molecular weight of 268.38 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile is sourced from PubChem (CID 115683420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).