N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide

C10H19NO2S — CID 103767793

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCSCCCO
InChIInChI=1S/C10H19NO2S/c1-9(2)8-10(13)11-4-7-14-6-3-5-12/h8,12H,3-7H2,1-2H3,(H,11,13)
InChIKeyGELPOBBOKKYBGK-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.18
Rot. Bonds7

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide (PubChem CID 103767793) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide
PubChem CID103767793
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCSCCCO
InChIInChI=1S/C10H19NO2S/c1-9(2)8-10(13)11-4-7-14-6-3-5-12/h8,12H,3-7H2,1-2H3,(H,11,13)
InChIKeyGELPOBBOKKYBGK-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.18
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'}

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Related Compounds

N-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl]-2-methylprop-2-enamide
CID 122612638
N-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylprop-2-enamide
CID 122613131
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
N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide
CID 143299467
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylpropanamide
CID 65417295
2-(4-hydroxybutan-2-ylsulfanyl)-N-prop-2-enylacetamide
CID 65417946
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-prop-2-enylpropanamide
CID 65820060
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-prop-2-enylacetamide
CID 65822965
2-(3-hydroxypropylsulfanyl)-N-prop-2-enylacetamide
CID 66114537
2-(3-hydroxypropylsulfanyl)-N-prop-2-enylpropanamide
CID 66114748

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide (CID 103767793) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide?
The InChIKey is GELPOBBOKKYBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2)8-10(13)11-4-7-14-6-3-5-12/h8,12H,3-7H2,1-2H3,(H,11,13).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbut-2-enamide has a molecular weight of 217.33 g/mol, XLogP of 1.18, 7 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]-3-methylbut-2-enamide is sourced from PubChem (CID 103767793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).