methyl 2-oxo-2-(N-phenylanilino)ethanedithioate

C15H13NOS2 — CID 15697028

IUPACmethyl 2-oxo-2-(N-phenylanilino)ethanedithioate
SMILESCSC(=S)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NOS2/c1-19-15(18)14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyMJLJCKGJEJRDPM-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.04
Rot. Bonds2

About methyl 2-oxo-2-(N-phenylanilino)ethanedithioate

methyl 2-oxo-2-(N-phenylanilino)ethanedithioate (PubChem CID 15697028) has the molecular formula C15H13NOS2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 2-oxo-2-(N-phenylanilino)ethanedithioate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(N-phenylanilino)ethanedithioate
PubChem CID15697028
Molecular FormulaC15H13NOS2
Molecular Weight287.41 g/mol
Exact Mass287.04
IUPAC Namemethyl 2-oxo-2-(N-phenylanilino)ethanedithioate
SMILESCSC(=S)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NOS2/c1-19-15(18)14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyMJLJCKGJEJRDPM-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(N-phenylanilino)ethanedithioate?
The IUPAC name of methyl 2-oxo-2-(N-phenylanilino)ethanedithioate (CID 15697028) is methyl 2-oxo-2-(N-phenylanilino)ethanedithioate.
What is the SMILES notation for methyl 2-oxo-2-(N-phenylanilino)ethanedithioate?
The canonical SMILES for methyl 2-oxo-2-(N-phenylanilino)ethanedithioate is CSC(=S)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-oxo-2-(N-phenylanilino)ethanedithioate?
The InChIKey is MJLJCKGJEJRDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS2/c1-19-15(18)14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of methyl 2-oxo-2-(N-phenylanilino)ethanedithioate?
methyl 2-oxo-2-(N-phenylanilino)ethanedithioate has a molecular weight of 287.41 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(N-phenylanilino)ethanedithioate is sourced from PubChem (CID 15697028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).