3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide

C11H20N2OS — CID 43290061

IUPAC3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCCC(C)SCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H20N2OS/c1-4-10(2)15-9-6-11(14)13(3)8-5-7-12/h10H,4-6,8-9H2,1-3H3
InChIKeyUNEFMXWFHDFHNO-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.28
Rot. Bonds7

About 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide

3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 43290061) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID43290061
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCCC(C)SCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H20N2OS/c1-4-10(2)15-9-6-11(14)13(3)8-5-7-12/h10H,4-6,8-9H2,1-3H3
InChIKeyUNEFMXWFHDFHNO-UHFFFAOYSA-N
XLogP2.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12517878
N,N-Dibutyl-3-[2-dibutylcarbamoyl(ethylthio)]propionamide
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2-(3-Methyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile
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1-(2-Butylsulfanylacetyl)aziridine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide (CID 43290061) is 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide is CCC(C)SCCC(=O)N(C)CCC#N.
What is the InChIKey of 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is UNEFMXWFHDFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-4-10(2)15-9-6-11(14)13(3)8-5-7-12/h10H,4-6,8-9H2,1-3H3.
What are the key properties of 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 228.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 43290061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).