N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide

C10H19NO2S — CID 123933790

IUPACN-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCSCCCC(C)O
InChIInChI=1S/C10H19NO2S/c1-3-10(13)11-6-8-14-7-4-5-9(2)12/h3,9,12H,1,4-8H2,2H3,(H,11,13)
InChIKeySZBBYUUMYDGYTB-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.18
Rot. Bonds8

About N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide

N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide (PubChem CID 123933790) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide
PubChem CID123933790
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCSCCCC(C)O
InChIInChI=1S/C10H19NO2S/c1-3-10(13)11-6-8-14-7-4-5-9(2)12/h3,9,12H,1,4-8H2,2H3,(H,11,13)
InChIKeySZBBYUUMYDGYTB-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.18
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-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide (CID 123933790) is N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide is C=CC(=O)NCCSCCCC(C)O.
What is the InChIKey of N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide?
The InChIKey is SZBBYUUMYDGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-10(13)11-6-8-14-7-4-5-9(2)12/h3,9,12H,1,4-8H2,2H3,(H,11,13).
What are the key properties of N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide?
N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide has a molecular weight of 217.33 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 123933790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).