4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide

C9H17NO3S — CID 164880818

IUPAC4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide
SMILESCC(=O)CCC(=O)NCCOCCS
InChIInChI=1S/C9H17NO3S/c1-8(11)2-3-9(12)10-4-5-13-6-7-14/h14H,2-7H2,1H3,(H,10,12)
InChIKeyHMJOCGFCTSBWAI-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.42
Rot. Bonds8

About 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide

4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide (PubChem CID 164880818) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide.

Molecular Properties

Compound Name4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide
PubChem CID164880818
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide
SMILESCC(=O)CCC(=O)NCCOCCS
InChIInChI=1S/C9H17NO3S/c1-8(11)2-3-9(12)10-4-5-13-6-7-14/h14H,2-7H2,1H3,(H,10,12)
InChIKeyHMJOCGFCTSBWAI-UHFFFAOYSA-N
XLogP0.42
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
The IUPAC name of 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide (CID 164880818) is 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide.
What is the SMILES notation for 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
The canonical SMILES for 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide is CC(=O)CCC(=O)NCCOCCS.
What is the InChIKey of 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
The InChIKey is HMJOCGFCTSBWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-8(11)2-3-9(12)10-4-5-13-6-7-14/h14H,2-7H2,1H3,(H,10,12).
What are the key properties of 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide has a molecular weight of 219.31 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide is sourced from PubChem (CID 164880818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).