[2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate

C11H17NO4S — CID 57194166

IUPAC[2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate
SMILESCC(=O)NCCSCC1C(=O)CCC1OC=O
InChIInChI=1S/C11H17NO4S/c1-8(14)12-4-5-17-6-9-10(15)2-3-11(9)16-7-13/h7,9,11H,2-6H2,1H3,(H,12,14)
InChIKeyHQFDECNXKIUDOD-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.38
Rot. Bonds7

About [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate

[2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate (PubChem CID 57194166) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate.

Molecular Properties

Compound Name[2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate
PubChem CID57194166
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name[2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate
SMILESCC(=O)NCCSCC1C(=O)CCC1OC=O
InChIInChI=1S/C11H17NO4S/c1-8(14)12-4-5-17-6-9-10(15)2-3-11(9)16-7-13/h7,9,11H,2-6H2,1H3,(H,12,14)
InChIKeyHQFDECNXKIUDOD-UHFFFAOYSA-N
XLogP0.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate?
The IUPAC name of [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate (CID 57194166) is [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate.
What is the SMILES notation for [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate?
The canonical SMILES for [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate is CC(=O)NCCSCC1C(=O)CCC1OC=O.
What is the InChIKey of [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate?
The InChIKey is HQFDECNXKIUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-8(14)12-4-5-17-6-9-10(15)2-3-11(9)16-7-13/h7,9,11H,2-6H2,1H3,(H,12,14).
What are the key properties of [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate?
[2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate has a molecular weight of 259.33 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamidoethylsulfanylmethyl)-3-oxocyclopentyl] formate is sourced from PubChem (CID 57194166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).