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

C27H28NO3PS3 — CID 156569537

IUPAC[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1NC(=O)C(C)(C)SC(=S)S
InChIInChI=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)
InChIKeyKXTAVMRUJFGDFU-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.43
Rot. Bonds7

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 CID156569537
Molecular FormulaC27H28NO3PS3
Molecular Weight541.70 g/mol
Exact Mass541.10
IUPAC Name[1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-methyl-1-oxopropan-2-yl]sulfanylmethanedithioic acid
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1NC(=O)C(C)(C)SC(=S)S
InChIInChI=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)
InChIKeyKXTAVMRUJFGDFU-UHFFFAOYSA-N
XLogP6.43
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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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]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).