3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile

C10H16N2OS — CID 12517878

IUPAC3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile
SMILESCCC1C(C)SCCN1C(=O)CC#N
InChIInChI=1S/C10H16N2OS/c1-3-9-8(2)14-7-6-12(9)10(13)4-5-11/h8-9H,3-4,6-7H2,1-2H3
InChIKeyFUIDXFIIEBQDKI-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.64
Rot. Bonds2

About 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile

3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile (PubChem CID 12517878) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile
PubChem CID12517878
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile
SMILESCCC1C(C)SCCN1C(=O)CC#N
InChIInChI=1S/C10H16N2OS/c1-3-9-8(2)14-7-6-12(9)10(13)4-5-11/h8-9H,3-4,6-7H2,1-2H3
InChIKeyFUIDXFIIEBQDKI-UHFFFAOYSA-N
XLogP1.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Oxo-3-(thiomorpholin-4-yl)propanenitrile
CID 2799272
2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide
CID 13335497
5-(Dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile
CID 13335510
5-(Dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile
CID 13335512
({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile
CID 94822466
2-cyano-5-(dimethylamino)-N,N-dimethyl-1,3-dithiane-2-carboxamide
CID 13335495
2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide
CID 13335499
2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide
CID 14442298
2-Methyl-3-athyl-4-acetylthiomorpholin
CID 12517847
5-Cyanomethyl-4-methyl-3-oxothiomorpholine
CID 13590113
[1-(2-Methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate
CID 21490110
[1-(1,2-Dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate
CID 21490113

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile (CID 12517878) is 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile is CCC1C(C)SCCN1C(=O)CC#N.
What is the InChIKey of 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile?
The InChIKey is FUIDXFIIEBQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-3-9-8(2)14-7-6-12(9)10(13)4-5-11/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile?
3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile has a molecular weight of 212.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-methylthiomorpholin-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 12517878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).