3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile

C9H14N2OS — CID 104696946

IUPAC3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
SMILESCC1SCCN(C(=O)CC#N)C1C
InChIInChI=1S/C9H14N2OS/c1-7-8(2)13-6-5-11(7)9(12)3-4-10/h7-8H,3,5-6H2,1-2H3
InChIKeyOUBIZCSMAAAIOX-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.25
Rot. Bonds1

About 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile

3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile (PubChem CID 104696946) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
PubChem CID104696946
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
SMILESCC1SCCN(C(=O)CC#N)C1C
InChIInChI=1S/C9H14N2OS/c1-7-8(2)13-6-5-11(7)9(12)3-4-10/h7-8H,3,5-6H2,1-2H3
InChIKeyOUBIZCSMAAAIOX-UHFFFAOYSA-N
XLogP1.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.25
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-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-Methyl-3-athyl-4-acetylthiomorpholin
CID 12517847
2-Methyl-3-athyl-4-cyanacetyl-thiomorpholin
CID 12517878
5-Cyanomethyl-4-methyl-3-oxothiomorpholine
CID 13590113
4,5-Dimethylthiomorpholin-3-one
CID 20242413
1-(2-Butylsulfanylacetyl)aziridine-2-carbonitrile
CID 23461435
4-Butyl-5-methylthiomorpholin-3-one
CID 57010732

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile (CID 104696946) is 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile is CC1SCCN(C(=O)CC#N)C1C.
What is the InChIKey of 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile?
The InChIKey is OUBIZCSMAAAIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-8(2)13-6-5-11(7)9(12)3-4-10/h7-8H,3,5-6H2,1-2H3.
What are the key properties of 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile?
3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile has a molecular weight of 198.29 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 104696946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).