N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide

C11H19NO2S — CID 103801029

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCCSCCCO
InChIInChI=1S/C11H19NO2S/c1-2-3-4-6-11(14)12-7-10-15-9-5-8-13/h2-4,6,13H,5,7-10H2,1H3,(H,12,14)
InChIKeyJPBBHNKXCFWSMA-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.35
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide (PubChem CID 103801029) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide
PubChem CID103801029
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCCSCCCO
InChIInChI=1S/C11H19NO2S/c1-2-3-4-6-11(14)12-7-10-15-9-5-8-13/h2-4,6,13H,5,7-10H2,1H3,(H,12,14)
InChIKeyJPBBHNKXCFWSMA-UHFFFAOYSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide (CID 103801029) is N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide is CC=CC=CC(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide?
The InChIKey is JPBBHNKXCFWSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-2-3-4-6-11(14)12-7-10-15-9-5-8-13/h2-4,6,13H,5,7-10H2,1H3,(H,12,14).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide has a molecular weight of 229.34 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide is sourced from PubChem (CID 103801029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).