2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one

C9H18N2OS — CID 13059413

IUPAC2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCCSCC(N)C(=O)N1CCCC1
InChIInChI=1S/C9H18N2OS/c1-2-13-7-8(10)9(12)11-5-3-4-6-11/h8H,2-7,10H2,1H3
InChIKeyLKTORFAWTOOPGF-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds4

About 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 13059413) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID13059413
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCCSCC(N)C(=O)N1CCCC1
InChIInChI=1S/C9H18N2OS/c1-2-13-7-8(10)9(12)11-5-3-4-6-11/h8H,2-7,10H2,1H3
InChIKeyLKTORFAWTOOPGF-UHFFFAOYSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 13059413) is 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one is CCSCC(N)C(=O)N1CCCC1.
What is the InChIKey of 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is LKTORFAWTOOPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-2-13-7-8(10)9(12)11-5-3-4-6-11/h8H,2-7,10H2,1H3.
What are the key properties of 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 13059413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).