N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

C8H15NO2S — CID 107363205

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C(CO)SC
InChIInChI=1S/C8H15NO2S/c1-4-8(11)9-6(2)7(5-10)12-3/h4,6-7,10H,1,5H2,2-3H3,(H,9,11)
InChIKeyDQWSTOWHTLGNNL-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.40
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (PubChem CID 107363205) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
PubChem CID107363205
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C(CO)SC
InChIInChI=1S/C8H15NO2S/c1-4-8(11)9-6(2)7(5-10)12-3/h4,6-7,10H,1,5H2,2-3H3,(H,9,11)
InChIKeyDQWSTOWHTLGNNL-UHFFFAOYSA-N
XLogP0.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-hydroxybutyl)-3-methylsulfanylprop-2-enamide
CID 101844314
N-(4-hydroxybutyl)-3-methylsulfanylprop-2-enamide
CID 163075147
N-(4-hydroxybutan-2-yl)prop-2-enamide
CID 23212296
N-[2-(4-hydroxypentylsulfanyl)ethyl]prop-2-enamide
CID 123933790
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylpropanamide
CID 65417295
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylacetamide
CID 65417946
N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide
CID 88688139
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798922
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbut-2-enamide
CID 103798990
(2E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexa-2,4-dienamide
CID 103867163
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide
CID 103867177
(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid
CID 106155707

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (CID 107363205) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is C=CC(=O)NC(C)C(CO)SC.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The InChIKey is DQWSTOWHTLGNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-4-8(11)9-6(2)7(5-10)12-3/h4,6-7,10H,1,5H2,2-3H3,(H,9,11).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide has a molecular weight of 189.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 107363205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).