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

C8H9NOS — CID 59145780

IUPAC(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
SMILESC/C(N)=C/C(=O)c1cccs1
InChIInChI=1S/C8H9NOS/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5H,9H2,1H3/b6-5-
InChIKeyIGIFQCOUNJIPJP-WAYWQWQTSA-N
MW167.23 g/mol
LogP1.79
Rot. Bonds2

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

(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 59145780) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
PubChem CID59145780
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
SMILESC/C(N)=C/C(=O)c1cccs1
InChIInChI=1S/C8H9NOS/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5H,9H2,1H3/b6-5-
InChIKeyIGIFQCOUNJIPJP-WAYWQWQTSA-N
XLogP1.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
formic acid;thiophene-2-carboxamide
CID 118356394
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
(Z)-2-thiophen-2-ylprop-1-en-1-amine
CID 89332768
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
CID 71404653
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one (CID 59145780) is (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one is C/C(N)=C/C(=O)c1cccs1.
What is the InChIKey of (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is IGIFQCOUNJIPJP-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H9NOS/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5H,9H2,1H3/b6-5-.
What are the key properties of (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one?
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 167.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 59145780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).