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

C11H23NO3S — CID 164880817

IUPACethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide
SMILESCC.CC(=O)CCC(=O)NCCOCCS
InChIInChI=1S/C9H17NO3S.C2H6/c1-8(11)2-3-9(12)10-4-5-13-6-7-14;1-2/h14H,2-7H2,1H3,(H,10,12);1-2H3
InChIKeyIOTUIJPAKNLZCX-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.44
Rot. Bonds8

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

ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide (PubChem CID 164880817) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide.

Molecular Properties

Compound Nameethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide
PubChem CID164880817
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Nameethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide
SMILESCC.CC(=O)CCC(=O)NCCOCCS
InChIInChI=1S/C9H17NO3S.C2H6/c1-8(11)2-3-9(12)10-4-5-13-6-7-14;1-2/h14H,2-7H2,1H3,(H,10,12);1-2H3
InChIKeyIOTUIJPAKNLZCX-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.44
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
The IUPAC name of ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide (CID 164880817) is ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide.
What is the SMILES notation for ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
The canonical SMILES for ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide is CC.CC(=O)CCC(=O)NCCOCCS.
What is the InChIKey of ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
The InChIKey is IOTUIJPAKNLZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S.C2H6/c1-8(11)2-3-9(12)10-4-5-13-6-7-14;1-2/h14H,2-7H2,1H3,(H,10,12);1-2H3.
What are the key properties of ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide?
ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide has a molecular weight of 249.38 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-oxo-N-[2-(2-sulfanylethoxy)ethyl]pentanamide is sourced from PubChem (CID 164880817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).