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

C9H17NO2S — CID 106156261

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide
SMILESC=CCC(=O)NC(C)C(CO)SC
InChIInChI=1S/C9H17NO2S/c1-4-5-9(12)10-7(2)8(6-11)13-3/h4,7-8,11H,1,5-6H2,2-3H3,(H,10,12)
InChIKeyBTAQZOINVBHIQS-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.79
Rot. Bonds6

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

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide (PubChem CID 106156261) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide
PubChem CID106156261
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide
SMILESC=CCC(=O)NC(C)C(CO)SC
InChIInChI=1S/C9H17NO2S/c1-4-5-9(12)10-7(2)8(6-11)13-3/h4,7-8,11H,1,5-6H2,2-3H3,(H,10,12)
InChIKeyBTAQZOINVBHIQS-UHFFFAOYSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[(2S)-2-hydroxybut-3-enyl]sulfanylpropan-2-yl]acetamide
CID 53659205
N-[(2R)-1-[(2R)-2-hydroxybut-3-enyl]sulfanylpropan-2-yl]acetamide
CID 53659206
N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide
CID 54438986
N-[(2R)-1-[(2R)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide
CID 54438987
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylpropanamide
CID 65417295
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylacetamide
CID 65417946
2-(3-hydroxypropylsulfanyl)-N-prop-2-enylpropanamide
CID 66114748
N-(4-hydroxybutan-2-yl)but-3-enamide
CID 83186878
N-(1-hydroxybutan-2-yl)-2-prop-2-enylsulfanylacetamide
CID 84325541
N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide
CID 103767840
(Z)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylpent-2-enamide
CID 103798772
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798822

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide (CID 106156261) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide is C=CCC(=O)NC(C)C(CO)SC.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide?
The InChIKey is BTAQZOINVBHIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-5-9(12)10-7(2)8(6-11)13-3/h4,7-8,11H,1,5-6H2,2-3H3,(H,10,12).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)but-3-enamide has a molecular weight of 203.31 g/mol, XLogP of 0.79, 6 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)but-3-enamide is sourced from PubChem (CID 106156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).