(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide

C11H19NO2S — CID 103867163

IUPAC(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide
SMILESCC=C/C=C/C(=O)NC(C)C(CO)SC
InChIInChI=1S/C11H19NO2S/c1-4-5-6-7-11(14)12-9(2)10(8-13)15-3/h4-7,9-10,13H,8H2,1-3H3,(H,12,14)/b5-4?,7-6+
InChIKeyVEVVFTGVFXPDMH-VFABXPAXSA-N
MW229.34 g/mol
LogP1.35
Rot. Bonds6

About (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide

(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide (PubChem CID 103867163) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide
PubChem CID103867163
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide
SMILESCC=C/C=C/C(=O)NC(C)C(CO)SC
InChIInChI=1S/C11H19NO2S/c1-4-5-6-7-11(14)12-9(2)10(8-13)15-3/h4-7,9-10,13H,8H2,1-3H3,(H,12,14)/b5-4?,7-6+
InChIKeyVEVVFTGVFXPDMH-VFABXPAXSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylpent-2-enamide
CID 103798772
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methyl-2-oxopyridine-4-carboxamide
CID 103798848
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbut-2-enamide
CID 103798990
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-oxo-1-pyridinyl)propanamide
CID 103799032
N-[2-(3-hydroxypropylsulfanyl)ethyl]hexa-2,4-dienamide
CID 103801029
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide
CID 103801044
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103801535
(2E)-N-(1-hydroxypentan-3-yl)hexa-2,4-dienamide
CID 103850631
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide
CID 103867177
2-(5-amino-2-oxo-1-pyridinyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 106152555
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide
CID 106156261
1-[2-[(4-Hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one
CID 106160448

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide?
The IUPAC name of (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide (CID 103867163) is (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide.
What is the SMILES notation for (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide?
The canonical SMILES for (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide is CC=C/C=C/C(=O)NC(C)C(CO)SC.
What is the InChIKey of (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide?
The InChIKey is VEVVFTGVFXPDMH-VFABXPAXSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-4-5-6-7-11(14)12-9(2)10(8-13)15-3/h4-7,9-10,13H,8H2,1-3H3,(H,12,14)/b5-4?,7-6+.
What are the key properties of (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide?
(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide has a molecular weight of 229.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide is sourced from PubChem (CID 103867163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).