(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide

C12H21NO2S — CID 142525401

IUPAC(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide
SMILESCCCCS/C=C/CNC(=O)/C=C/CCO
InChIInChI=1S/C12H21NO2S/c1-2-3-10-16-11-6-8-13-12(15)7-4-5-9-14/h4,6-7,11,14H,2-3,5,8-10H2,1H3,(H,13,15)/b7-4+,11-6+
InChIKeyHVJCAJSDYYFXTL-UTJSZMBVSA-N
MW243.37 g/mol
LogP2.09
Rot. Bonds9

About (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide

(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide (PubChem CID 142525401) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide
PubChem CID142525401
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide
SMILESCCCCS/C=C/CNC(=O)/C=C/CCO
InChIInChI=1S/C12H21NO2S/c1-2-3-10-16-11-6-8-13-12(15)7-4-5-9-14/h4,6-7,11,14H,2-3,5,8-10H2,1H3,(H,13,15)/b7-4+,11-6+
InChIKeyHVJCAJSDYYFXTL-UTJSZMBVSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide?
The IUPAC name of (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide (CID 142525401) is (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide.
What is the SMILES notation for (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide?
The canonical SMILES for (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide is CCCCS/C=C/CNC(=O)/C=C/CCO.
What is the InChIKey of (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide?
The InChIKey is HVJCAJSDYYFXTL-UTJSZMBVSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-3-10-16-11-6-8-13-12(15)7-4-5-9-14/h4,6-7,11,14H,2-3,5,8-10H2,1H3,(H,13,15)/b7-4+,11-6+.
What are the key properties of (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide?
(E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide has a molecular weight of 243.37 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-3-butylsulfanylprop-2-enyl]-5-hydroxypent-2-enamide is sourced from PubChem (CID 142525401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).