2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid

C6H11O4PS2 — CID 90306673

IUPAC2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
SMILESC=C(C)C(=O)SCCSP(=O)(O)O
InChIInChI=1S/C6H11O4PS2/c1-5(2)6(7)12-3-4-13-11(8,9)10/h1,3-4H2,2H3,(H2,8,9,10)
InChIKeyMGHMCYBFIVDIJK-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.65
Rot. Bonds5

About 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid

2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid (PubChem CID 90306673) has the molecular formula C6H11O4PS2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
PubChem CID90306673
Molecular FormulaC6H11O4PS2
Molecular Weight242.26 g/mol
Exact Mass241.98
IUPAC Name2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
SMILESC=C(C)C(=O)SCCSP(=O)(O)O
InChIInChI=1S/C6H11O4PS2/c1-5(2)6(7)12-3-4-13-11(8,9)10/h1,3-4H2,2H3,(H2,8,9,10)
InChIKeyMGHMCYBFIVDIJK-UHFFFAOYSA-N
XLogP1.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid?
The IUPAC name of 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid (CID 90306673) is 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid is C=C(C)C(=O)SCCSP(=O)(O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid?
The InChIKey is MGHMCYBFIVDIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4PS2/c1-5(2)6(7)12-3-4-13-11(8,9)10/h1,3-4H2,2H3,(H2,8,9,10).
What are the key properties of 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid?
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid has a molecular weight of 242.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid is sourced from PubChem (CID 90306673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).