1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene

C13H21O3PS2 — CID 24841789

IUPAC1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene
SMILESCCOP(=O)(OCC)SCCSc1ccc(C)cc1
InChIInChI=1S/C13H21O3PS2/c1-4-15-17(14,16-5-2)19-11-10-18-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyWYASLCQNKQXVLF-UHFFFAOYSA-N
MW320.42 g/mol
LogP5.00
Rot. Bonds9

About 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene

1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene (PubChem CID 24841789) has the molecular formula C13H21O3PS2 and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene
PubChem CID24841789
Molecular FormulaC13H21O3PS2
Molecular Weight320.42 g/mol
Exact Mass320.07
IUPAC Name1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene
SMILESCCOP(=O)(OCC)SCCSc1ccc(C)cc1
InChIInChI=1S/C13H21O3PS2/c1-4-15-17(14,16-5-2)19-11-10-18-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyWYASLCQNKQXVLF-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene?
The IUPAC name of 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene (CID 24841789) is 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene is CCOP(=O)(OCC)SCCSc1ccc(C)cc1.
What is the InChIKey of 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene?
The InChIKey is WYASLCQNKQXVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O3PS2/c1-4-15-17(14,16-5-2)19-11-10-18-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene?
1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene has a molecular weight of 320.42 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene is sourced from PubChem (CID 24841789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).