[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene

C18H23O3PS2 — CID 10091310

IUPAC[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
SMILESCCOP(=O)(OCC)C(SCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H23O3PS2/c1-3-20-22(19,21-4-2)18(24-17-13-9-6-10-14-17)23-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyHTKRXWRNAASWPJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP6.26
Rot. Bonds10

About [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene

[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene (PubChem CID 10091310) has the molecular formula C18H23O3PS2 and a molecular weight of 382.49 g/mol. Its IUPAC name is [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
PubChem CID10091310
Molecular FormulaC18H23O3PS2
Molecular Weight382.49 g/mol
Exact Mass382.08
IUPAC Name[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
SMILESCCOP(=O)(OCC)C(SCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H23O3PS2/c1-3-20-22(19,21-4-2)18(24-17-13-9-6-10-14-17)23-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyHTKRXWRNAASWPJ-UHFFFAOYSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene?
The IUPAC name of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene (CID 10091310) is [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene.
What is the SMILES notation for [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene?
The canonical SMILES for [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene is CCOP(=O)(OCC)C(SCc1ccccc1)Sc1ccccc1.
What is the InChIKey of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene?
The InChIKey is HTKRXWRNAASWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O3PS2/c1-3-20-22(19,21-4-2)18(24-17-13-9-6-10-14-17)23-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3.
What are the key properties of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene?
[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene has a molecular weight of 382.49 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene is sourced from PubChem (CID 10091310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).