1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene

C12H17F2O3PS — CID 166444638

IUPAC1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(SC)cc1
InChIInChI=1S/C12H17F2O3PS/c1-4-16-18(15,17-5-2)12(13,14)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyWCKZRGYAWYHYER-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.72
Rot. Bonds7

About 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene

1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene (PubChem CID 166444638) has the molecular formula C12H17F2O3PS and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
PubChem CID166444638
Molecular FormulaC12H17F2O3PS
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(SC)cc1
InChIInChI=1S/C12H17F2O3PS/c1-4-16-18(15,17-5-2)12(13,14)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyWCKZRGYAWYHYER-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphorothioic acid, O-ethyl S-(4-methylphenyl) ester
CID 116062
Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
1-Dimethoxyphosphorylsulfanyl-4-(trifluoromethyl)benzene
CID 101906732
(Diethoxyphosphoryl-fluoromethyl)sulfanylbenzene
CID 10468769
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
1-Diethoxyphosphorylsulfanyl-4-methylbenzene
CID 6422588
(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol
CID 10669921
Bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene
CID 11046828
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
1-Diethoxyphosphorylsulfanyl-4-(trifluoromethyl)benzene
CID 132512507
[Dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134930136
2-Ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2lambda5-oxaphosphinine 2-oxide
CID 135010102

Frequently Asked Questions

What is the IUPAC name of 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene (CID 166444638) is 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene is CCOP(=O)(OCC)C(F)(F)c1ccc(SC)cc1.
What is the InChIKey of 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene?
The InChIKey is WCKZRGYAWYHYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2O3PS/c1-4-16-18(15,17-5-2)12(13,14)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene?
1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene has a molecular weight of 310.30 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 166444638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).