N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide

C11H22N2OS — CID 22000017

IUPACN-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide
SMILESCNC(=O)CC(C)SCCN1CCCC1
InChIInChI=1S/C11H22N2OS/c1-10(9-11(14)12-2)15-8-7-13-5-3-4-6-13/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyYDXQTVVBQOQPKB-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.34
Rot. Bonds6

About N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide

N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide (PubChem CID 22000017) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide.

Molecular Properties

Compound NameN-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide
PubChem CID22000017
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC NameN-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide
SMILESCNC(=O)CC(C)SCCN1CCCC1
InChIInChI=1S/C11H22N2OS/c1-10(9-11(14)12-2)15-8-7-13-5-3-4-6-13/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyYDXQTVVBQOQPKB-UHFFFAOYSA-N
XLogP1.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide?
The IUPAC name of N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide (CID 22000017) is N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide.
What is the SMILES notation for N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide?
The canonical SMILES for N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide is CNC(=O)CC(C)SCCN1CCCC1.
What is the InChIKey of N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide?
The InChIKey is YDXQTVVBQOQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-10(9-11(14)12-2)15-8-7-13-5-3-4-6-13/h10H,3-9H2,1-2H3,(H,12,14).
What are the key properties of N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide?
N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide has a molecular weight of 230.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)butanamide is sourced from PubChem (CID 22000017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).