[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene

C17H21O3PS2 — CID 10361683

IUPAC[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H21O3PS2/c1-3-19-21(18,20-4-2)17(22-15-11-7-5-8-12-15)23-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyGZSSZFVMCPOCDK-UHFFFAOYSA-N
MW368.46 g/mol
LogP6.12
Rot. Bonds9

About [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene

[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene (PubChem CID 10361683) has the molecular formula C17H21O3PS2 and a molecular weight of 368.46 g/mol. Its IUPAC name is [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene
PubChem CID10361683
Molecular FormulaC17H21O3PS2
Molecular Weight368.46 g/mol
Exact Mass368.07
IUPAC Name[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H21O3PS2/c1-3-19-21(18,20-4-2)17(22-15-11-7-5-8-12-15)23-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyGZSSZFVMCPOCDK-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 56.12
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]sulfanylbenzene?
The IUPAC name of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene (CID 10361683) is [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene.
What is the SMILES notation for [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene?
The canonical SMILES for [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene is CCOP(=O)(OCC)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene?
The InChIKey is GZSSZFVMCPOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O3PS2/c1-3-19-21(18,20-4-2)17(22-15-11-7-5-8-12-15)23-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3.
What are the key properties of [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene?
[diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene has a molecular weight of 368.46 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene is sourced from PubChem (CID 10361683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).