2-(2-acetylthiophen-3-yl)iminoethanethial

C8H7NOS2 — CID 58223226

IUPAC2-(2-acetylthiophen-3-yl)iminoethanethial
SMILESCC(=O)c1sccc1/N=C/C=S
InChIInChI=1S/C8H7NOS2/c1-6(10)8-7(2-5-12-8)9-3-4-11/h2-5H,1H3/b9-3+
InChIKeyXPWROMPYZWIURR-YCRREMRBSA-N
MW197.28 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-acetylthiophen-3-yl)iminoethanethial

2-(2-acetylthiophen-3-yl)iminoethanethial (PubChem CID 58223226) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(2-acetylthiophen-3-yl)iminoethanethial.

Molecular Properties

Compound Name2-(2-acetylthiophen-3-yl)iminoethanethial
PubChem CID58223226
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name2-(2-acetylthiophen-3-yl)iminoethanethial
SMILESCC(=O)c1sccc1/N=C/C=S
InChIInChI=1S/C8H7NOS2/c1-6(10)8-7(2-5-12-8)9-3-4-11/h2-5H,1H3/b9-3+
InChIKeyXPWROMPYZWIURR-YCRREMRBSA-N
XLogP2.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylthiophen-3-yl)iminoethanethial?
The IUPAC name of 2-(2-acetylthiophen-3-yl)iminoethanethial (CID 58223226) is 2-(2-acetylthiophen-3-yl)iminoethanethial.
What is the SMILES notation for 2-(2-acetylthiophen-3-yl)iminoethanethial?
The canonical SMILES for 2-(2-acetylthiophen-3-yl)iminoethanethial is CC(=O)c1sccc1/N=C/C=S.
What is the InChIKey of 2-(2-acetylthiophen-3-yl)iminoethanethial?
The InChIKey is XPWROMPYZWIURR-YCRREMRBSA-N. The full InChI is InChI=1S/C8H7NOS2/c1-6(10)8-7(2-5-12-8)9-3-4-11/h2-5H,1H3/b9-3+.
What are the key properties of 2-(2-acetylthiophen-3-yl)iminoethanethial?
2-(2-acetylthiophen-3-yl)iminoethanethial has a molecular weight of 197.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylthiophen-3-yl)iminoethanethial is sourced from PubChem (CID 58223226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).