N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide

C8H15NO2S — CID 141499468

IUPACN-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCSCCO
InChIInChI=1S/C8H15NO2S/c1-2-3-8(11)9-4-6-12-7-5-10/h2-3,10H,4-7H2,1H3,(H,9,11)
InChIKeyRMIYWWSQXVOHLP-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.40
Rot. Bonds6

About N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide

N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide (PubChem CID 141499468) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide
PubChem CID141499468
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameN-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCSCCO
InChIInChI=1S/C8H15NO2S/c1-2-3-8(11)9-4-6-12-7-5-10/h2-3,10H,4-7H2,1H3,(H,9,11)
InChIKeyRMIYWWSQXVOHLP-UHFFFAOYSA-N
XLogP0.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide?
The IUPAC name of N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide (CID 141499468) is N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide.
What is the SMILES notation for N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide?
The canonical SMILES for N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide is CC=CC(=O)NCCSCCO.
What is the InChIKey of N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide?
The InChIKey is RMIYWWSQXVOHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-3-8(11)9-4-6-12-7-5-10/h2-3,10H,4-7H2,1H3,(H,9,11).
What are the key properties of N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide?
N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide has a molecular weight of 189.28 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide is sourced from PubChem (CID 141499468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).