[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate

C28H30NO3PS2 — CID 155346737

IUPAC[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate
SMILESCC(=S)SC(C)(C)C(=O)Nc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C28H30NO3PS2/c1-18-17-19(2)25(29-27(31)28(5,6)35-21(4)34)20(3)24(18)26(30)33(32,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-17H,1-6H3,(H,29,31)
InChIKeyMEEWYVJNFXFLAP-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.56
Rot. Bonds7

About [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate

[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate (PubChem CID 155346737) has the molecular formula C28H30NO3PS2 and a molecular weight of 523.66 g/mol. Its IUPAC name is [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate.

Molecular Properties

Compound Name[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate
PubChem CID155346737
Molecular FormulaC28H30NO3PS2
Molecular Weight523.66 g/mol
Exact Mass523.14
IUPAC Name[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate
SMILESCC(=S)SC(C)(C)C(=O)Nc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C28H30NO3PS2/c1-18-17-19(2)25(29-27(31)28(5,6)35-21(4)34)20(3)24(18)26(30)33(32,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-17H,1-6H3,(H,29,31)
InChIKeyMEEWYVJNFXFLAP-UHFFFAOYSA-N
XLogP6.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate?
The IUPAC name of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate (CID 155346737) is [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate.
What is the SMILES notation for [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate?
The canonical SMILES for [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate is CC(=S)SC(C)(C)C(=O)Nc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate?
The InChIKey is MEEWYVJNFXFLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NO3PS2/c1-18-17-19(2)25(29-27(31)28(5,6)35-21(4)34)20(3)24(18)26(30)33(32,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-17H,1-6H3,(H,29,31).
What are the key properties of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate?
[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate has a molecular weight of 523.66 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl] ethanedithioate is sourced from PubChem (CID 155346737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).