(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide

C9H17NO2S — CID 103867177

IUPAC(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(C)C(CO)SC
InChIInChI=1S/C9H17NO2S/c1-4-5-9(12)10-7(2)8(6-11)13-3/h4-5,7-8,11H,6H2,1-3H3,(H,10,12)/b5-4+
InChIKeySPHHQCOBDYXEBE-SNAWJCMRSA-N
MW203.31 g/mol
LogP0.79
Rot. Bonds5

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

(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide (PubChem CID 103867177) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide
PubChem CID103867177
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(C)C(CO)SC
InChIInChI=1S/C9H17NO2S/c1-4-5-9(12)10-7(2)8(6-11)13-3/h4-5,7-8,11H,6H2,1-3H3,(H,10,12)/b5-4+
InChIKeySPHHQCOBDYXEBE-SNAWJCMRSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.79
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

2-fluoro-N-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-methylbut-2-enamide
CID 109889131
N-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl]but-2-enamide
CID 141499465
N-[2-(2-hydroxyethylsulfanyl)ethyl]but-2-enamide
CID 141499468
(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide
CID 142525401
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylpropanamide
CID 65417295
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylacetamide
CID 65417946
N-(1-hydroxybutan-2-yl)-2-prop-2-enylsulfanylacetamide
CID 84325541
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide
CID 103767793
(Z)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylpent-2-enamide
CID 103798772
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide (CID 103867177) is (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide is C/C=C/C(=O)NC(C)C(CO)SC.
What is the InChIKey of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide?
The InChIKey is SPHHQCOBDYXEBE-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-5-9(12)10-7(2)8(6-11)13-3/h4-5,7-8,11H,6H2,1-3H3,(H,10,12)/b5-4+.
What are the key properties of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide?
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide has a molecular weight of 203.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-2-enamide is sourced from PubChem (CID 103867177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).