3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide

C10H19NO3S — CID 126752579

IUPAC3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide
SMILESCSCCC(=O)NCCOCCC(C)=O
InChIInChI=1S/C10H19NO3S/c1-9(12)3-6-14-7-5-11-10(13)4-8-15-2/h3-8H2,1-2H3,(H,11,13)
InChIKeyRETVUIHNCRMFDH-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.85
Rot. Bonds9

About 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide

3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide (PubChem CID 126752579) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide
PubChem CID126752579
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide
SMILESCSCCC(=O)NCCOCCC(C)=O
InChIInChI=1S/C10H19NO3S/c1-9(12)3-6-14-7-5-11-10(13)4-8-15-2/h3-8H2,1-2H3,(H,11,13)
InChIKeyRETVUIHNCRMFDH-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide?
The IUPAC name of 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide (CID 126752579) is 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide?
The canonical SMILES for 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide is CSCCC(=O)NCCOCCC(C)=O.
What is the InChIKey of 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide?
The InChIKey is RETVUIHNCRMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-9(12)3-6-14-7-5-11-10(13)4-8-15-2/h3-8H2,1-2H3,(H,11,13).
What are the key properties of 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide?
3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide has a molecular weight of 233.33 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[2-(3-oxobutoxy)ethyl]propanamide is sourced from PubChem (CID 126752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).