2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C4H11O9P3S — CID 167279571

IUPAC2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCSC(C)COP1(=O)OP(=O)(O)OP(=O)(O)O1
InChIInChI=1S/C4H11O9P3S/c1-4(17-2)3-10-16(9)12-14(5,6)11-15(7,8)13-16/h4H,3H2,1-2H3,(H,5,6)(H,7,8)
InChIKeyFISJGXRNFFSZIJ-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.13
Rot. Bonds4

About 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 167279571) has the molecular formula C4H11O9P3S and a molecular weight of 328.11 g/mol. Its IUPAC name is 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Name2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID167279571
Molecular FormulaC4H11O9P3S
Molecular Weight328.11 g/mol
Exact Mass327.93
IUPAC Name2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCSC(C)COP1(=O)OP(=O)(O)OP(=O)(O)O1
InChIInChI=1S/C4H11O9P3S/c1-4(17-2)3-10-16(9)12-14(5,6)11-15(7,8)13-16/h4H,3H2,1-2H3,(H,5,6)(H,7,8)
InChIKeyFISJGXRNFFSZIJ-UHFFFAOYSA-N
XLogP2.13
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 167279571) is 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CSC(C)COP1(=O)OP(=O)(O)OP(=O)(O)O1.
What is the InChIKey of 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is FISJGXRNFFSZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O9P3S/c1-4(17-2)3-10-16(9)12-14(5,6)11-15(7,8)13-16/h4H,3H2,1-2H3,(H,5,6)(H,7,8).
What are the key properties of 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 328.11 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 167279571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).