[diethoxyphosphoryl(phenylsulfanyl)methyl]benzene

C17H20O3PS- — CID 12863040

IUPAC[diethoxyphosphoryl(phenylsulfanyl)methyl]benzene
SMILESCCOP(=O)(OCC)[C-](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O3PS/c1-3-19-21(18,20-4-2)17(15-11-7-5-8-12-15)22-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/q-1
InChIKeyBGWCDOJDYWMDDQ-UHFFFAOYSA-N
MW335.38 g/mol
LogP5.58
Rot. Bonds8

About [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene

[diethoxyphosphoryl(phenylsulfanyl)methyl]benzene (PubChem CID 12863040) has the molecular formula C17H20O3PS- and a molecular weight of 335.38 g/mol. Its IUPAC name is [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene.

Molecular Properties

Compound Name[diethoxyphosphoryl(phenylsulfanyl)methyl]benzene
PubChem CID12863040
Molecular FormulaC17H20O3PS-
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name[diethoxyphosphoryl(phenylsulfanyl)methyl]benzene
SMILESCCOP(=O)(OCC)[C-](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O3PS/c1-3-19-21(18,20-4-2)17(15-11-7-5-8-12-15)22-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/q-1
InChIKeyBGWCDOJDYWMDDQ-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Inezin
CID 30772
Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
1-Diethoxyphosphorylsulfanyl-4-methylbenzene
CID 6422588
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
2-Ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2lambda5-oxaphosphinine 2-oxide
CID 135010102
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
CID 166444638
[Diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
CID 10091310
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
CID 10992486
diethyl (Z)-(1,2-diphenylvinyl)phosphonate
CID 11267053
2-Benzyl-2-diethoxyphosphoryl-1,3-dithiane
CID 11484789

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene?
The IUPAC name of [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene (CID 12863040) is [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene.
What is the SMILES notation for [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene?
The canonical SMILES for [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene is CCOP(=O)(OCC)[C-](Sc1ccccc1)c1ccccc1.
What is the InChIKey of [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene?
The InChIKey is BGWCDOJDYWMDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3PS/c1-3-19-21(18,20-4-2)17(15-11-7-5-8-12-15)22-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/q-1.
What are the key properties of [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene?
[diethoxyphosphoryl(phenylsulfanyl)methyl]benzene has a molecular weight of 335.38 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl(phenylsulfanyl)methyl]benzene is sourced from PubChem (CID 12863040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).