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

C₂₇H₂₈NO₃PS₃ — CID 156569537

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

[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid (PubChem CID 156569537) has the molecular formula C₂₇H₂₈NO₃PS₃ and a molecular weight of 541.70 g/mol. Its IUPAC name is [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid.

Molecular Properties

• Compound Name: [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid
• PubChem CID: 156569537
• Molecular Formula: C₂₇H₂₈NO₃PS₃
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.10
• IUPAC Name: [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid
• SMILES: Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1NC(=O)C(C)(C)SC(=S)S
• InChI: InChI=1S/C27H28NO3PS3/c1-17-16-18(2)23(28-25(30)27(4,5)35-26(33)34)19(3)22(17)24(29)32(31,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16H,1-5H3,(H,28,30)(H,33,34)
• InChIKey: KXTAVMRUJFGDFU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 63.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid?

The IUPAC name of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid (CID 156569537) is [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid.

What is the SMILES notation for [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid?

The canonical SMILES for [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid is Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1NC(=O)C(C)(C)SC(=S)S.

What is the InChIKey of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid?

The InChIKey is KXTAVMRUJFGDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO3PS3/c1-17-16-18(2)23(28-25(30)27(4,5)35-26(33)34)19(3)22(17)24(29)32(31,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16H,1-5H3,(H,28,30)(H,33,34).

What are the key properties of [1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid?

[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid has a molecular weight of 541.70 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 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]sulfanylmethanedithioic acid is sourced from PubChem (CID 156569537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156569537 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.