N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide

C12H20N2O2S — CID 55139753

IUPACN-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide
SMILESCN(CCC#N)C(=O)CCSC1CCOCC1
InChIInChI=1S/C12H20N2O2S/c1-14(7-2-6-13)12(15)5-10-17-11-3-8-16-9-4-11/h11H,2-5,7-10H2,1H3
InChIKeyUWTAGXHBYSFLQK-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.66
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide

N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide (PubChem CID 55139753) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide
PubChem CID55139753
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide
SMILESCN(CCC#N)C(=O)CCSC1CCOCC1
InChIInChI=1S/C12H20N2O2S/c1-14(7-2-6-13)12(15)5-10-17-11-3-8-16-9-4-11/h11H,2-5,7-10H2,1H3
InChIKeyUWTAGXHBYSFLQK-UHFFFAOYSA-N
XLogP1.66
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide (CID 55139753) is N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide is CN(CCC#N)C(=O)CCSC1CCOCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is UWTAGXHBYSFLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-14(7-2-6-13)12(15)5-10-17-11-3-8-16-9-4-11/h11H,2-5,7-10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide?
N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 256.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 55139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).