(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C8H9NO2S — CID 82504052

IUPAC(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESNCC(=O)/C=C(\O)c1cccs1
InChIInChI=1S/C8H9NO2S/c9-5-6(10)4-7(11)8-2-1-3-12-8/h1-4,11H,5,9H2/b7-4-
InChIKeyZBDZBYLLGAVJOF-DAXSKMNVSA-N
MW183.23 g/mol
LogP1.17
Rot. Bonds3

About (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 82504052) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID82504052
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESNCC(=O)/C=C(\O)c1cccs1
InChIInChI=1S/C8H9NO2S/c9-5-6(10)4-7(11)8-2-1-3-12-8/h1-4,11H,5,9H2/b7-4-
InChIKeyZBDZBYLLGAVJOF-DAXSKMNVSA-N
XLogP1.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid
CID 135491097
1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
2-aminoacetic acid;thiophene-2-carbaldehyde
CID 23295605
aminomethyl thiophene-2-carboxylate
CID 142796710
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
3-fluoro-2-thiophen-2-ylprop-2-en-1-amine
CID 54057326
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
sodium thiophene-2-carboxylate
CID 23672340
formaldehyde;thiophene-2-carboxylic acid
CID 158716916

Frequently Asked Questions

What is the IUPAC name of (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 82504052) is (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is NCC(=O)/C=C(\O)c1cccs1.
What is the InChIKey of (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is ZBDZBYLLGAVJOF-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H9NO2S/c9-5-6(10)4-7(11)8-2-1-3-12-8/h1-4,11H,5,9H2/b7-4-.
What are the key properties of (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 183.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 82504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).