1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone

C12H11NOS2 — CID 10399825

IUPAC1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(N)c(Sc2cccs2)c1
InChIInChI=1S/C12H11NOS2/c1-8(14)9-4-5-10(13)11(7-9)16-12-3-2-6-15-12/h2-7H,13H2,1H3
InChIKeyRBVGPTTWFZVDPF-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone

1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone (PubChem CID 10399825) has the molecular formula C12H11NOS2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone
PubChem CID10399825
Molecular FormulaC12H11NOS2
Molecular Weight249.36 g/mol
Exact Mass249.03
IUPAC Name1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(N)c(Sc2cccs2)c1
InChIInChI=1S/C12H11NOS2/c1-8(14)9-4-5-10(13)11(7-9)16-12-3-2-6-15-12/h2-7H,13H2,1H3
InChIKeyRBVGPTTWFZVDPF-UHFFFAOYSA-N
XLogP3.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone (CID 10399825) is 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(N)c(Sc2cccs2)c1.
What is the InChIKey of 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone?
The InChIKey is RBVGPTTWFZVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS2/c1-8(14)9-4-5-10(13)11(7-9)16-12-3-2-6-15-12/h2-7H,13H2,1H3.
What are the key properties of 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone?
1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone has a molecular weight of 249.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-thiophen-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 10399825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).