(5-methoxydithian-4-yl)oxy-methylphosphinic acid

C6H13O4PS2 — CID 118243808

IUPAC(5-methoxydithian-4-yl)oxy-methylphosphinic acid
SMILESCOC1CSSCC1OP(C)(=O)O
InChIInChI=1S/C6H13O4PS2/c1-9-5-3-12-13-4-6(5)10-11(2,7)8/h5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyXRERZGJYGLTOHG-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.60
Rot. Bonds3

About (5-methoxydithian-4-yl)oxy-methylphosphinic acid

(5-methoxydithian-4-yl)oxy-methylphosphinic acid (PubChem CID 118243808) has the molecular formula C6H13O4PS2 and a molecular weight of 244.27 g/mol. Its IUPAC name is (5-methoxydithian-4-yl)oxy-methylphosphinic acid.

Molecular Properties

Compound Name(5-methoxydithian-4-yl)oxy-methylphosphinic acid
PubChem CID118243808
Molecular FormulaC6H13O4PS2
Molecular Weight244.27 g/mol
Exact Mass244.00
IUPAC Name(5-methoxydithian-4-yl)oxy-methylphosphinic acid
SMILESCOC1CSSCC1OP(C)(=O)O
InChIInChI=1S/C6H13O4PS2/c1-9-5-3-12-13-4-6(5)10-11(2,7)8/h5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyXRERZGJYGLTOHG-UHFFFAOYSA-N
XLogP1.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-phosphorosooxydithiane
CID 129034205
4-Methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane
CID 147080085
hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-lambda5-phosphane
CID 164565350
(5-Butoxydithian-4-yl) dihydrogen phosphate
CID 178540951

Frequently Asked Questions

What is the IUPAC name of (5-methoxydithian-4-yl)oxy-methylphosphinic acid?
The IUPAC name of (5-methoxydithian-4-yl)oxy-methylphosphinic acid (CID 118243808) is (5-methoxydithian-4-yl)oxy-methylphosphinic acid.
What is the SMILES notation for (5-methoxydithian-4-yl)oxy-methylphosphinic acid?
The canonical SMILES for (5-methoxydithian-4-yl)oxy-methylphosphinic acid is COC1CSSCC1OP(C)(=O)O.
What is the InChIKey of (5-methoxydithian-4-yl)oxy-methylphosphinic acid?
The InChIKey is XRERZGJYGLTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4PS2/c1-9-5-3-12-13-4-6(5)10-11(2,7)8/h5-6H,3-4H2,1-2H3,(H,7,8).
What are the key properties of (5-methoxydithian-4-yl)oxy-methylphosphinic acid?
(5-methoxydithian-4-yl)oxy-methylphosphinic acid has a molecular weight of 244.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxydithian-4-yl)oxy-methylphosphinic acid is sourced from PubChem (CID 118243808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).