4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol

C23H31O4PS — CID 12612853

IUPAC4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol
SMILESCCCOP(=O)(OCCC)C1(O)CC(c2ccccc2)SC(c2ccccc2)C1
InChIInChI=1S/C23H31O4PS/c1-3-15-26-28(25,27-16-4-2)23(24)17-21(19-11-7-5-8-12-19)29-22(18-23)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18H2,1-2H3
InChIKeyQQYFZDCRXMTKSZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.73
Rot. Bonds9

About 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol

4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol (PubChem CID 12612853) has the molecular formula C23H31O4PS and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol.

Molecular Properties

Compound Name4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol
PubChem CID12612853
Molecular FormulaC23H31O4PS
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC Name4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol
SMILESCCCOP(=O)(OCCC)C1(O)CC(c2ccccc2)SC(c2ccccc2)C1
InChIInChI=1S/C23H31O4PS/c1-3-15-26-28(25,27-16-4-2)23(24)17-21(19-11-7-5-8-12-19)29-22(18-23)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18H2,1-2H3
InChIKeyQQYFZDCRXMTKSZ-UHFFFAOYSA-N
XLogP6.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol?
The IUPAC name of 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol (CID 12612853) is 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol.
What is the SMILES notation for 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol?
The canonical SMILES for 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol is CCCOP(=O)(OCCC)C1(O)CC(c2ccccc2)SC(c2ccccc2)C1.
What is the InChIKey of 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol?
The InChIKey is QQYFZDCRXMTKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O4PS/c1-3-15-26-28(25,27-16-4-2)23(24)17-21(19-11-7-5-8-12-19)29-22(18-23)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18H2,1-2H3.
What are the key properties of 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol?
4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol has a molecular weight of 434.54 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol is sourced from PubChem (CID 12612853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).