1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene

C13H21O4PS — CID 170567122

IUPAC1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene
SMILESCCOP(=O)(CSCc1ccc(OC)cc1)OCC
InChIInChI=1S/C13H21O4PS/c1-4-16-18(14,17-5-2)11-19-10-12-6-8-13(15-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyXJDMDRXOEAIFGU-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.15
Rot. Bonds9

About 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene

1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene (PubChem CID 170567122) has the molecular formula C13H21O4PS and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene
PubChem CID170567122
Molecular FormulaC13H21O4PS
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC Name1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene
SMILESCCOP(=O)(CSCc1ccc(OC)cc1)OCC
InChIInChI=1S/C13H21O4PS/c1-4-16-18(14,17-5-2)11-19-10-12-6-8-13(15-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyXJDMDRXOEAIFGU-UHFFFAOYSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
1-[[ethoxy(ethyl)phosphoryl]oxymethyl]-4-methoxybenzene
CID 57117278
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
N-(diethoxyphosphorylmethyl)-4-methoxy-N-methylaniline
CID 102299987
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
(4-methoxyphenyl)methylsulfanylmethanesulfonamide
CID 14460406
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene (CID 170567122) is 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene is CCOP(=O)(CSCc1ccc(OC)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene?
The InChIKey is XJDMDRXOEAIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4PS/c1-4-16-18(14,17-5-2)11-19-10-12-6-8-13(15-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene?
1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene has a molecular weight of 304.35 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfanylmethyl)-4-methoxybenzene is sourced from PubChem (CID 170567122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).