2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid

C5H8NO3PS2 — CID 154966345

IUPAC2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid
SMILESCC(C#N)P(=O)(O)OCC(=S)S
InChIInChI=1S/C5H8NO3PS2/c1-4(2-6)10(7,8)9-3-5(11)12/h4H,3H2,1H3,(H,7,8)(H,11,12)
InChIKeyQNYRIWNWJJOSFK-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.36
Rot. Bonds4

About 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid

2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid (PubChem CID 154966345) has the molecular formula C5H8NO3PS2 and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid.

Molecular Properties

Compound Name2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid
PubChem CID154966345
Molecular FormulaC5H8NO3PS2
Molecular Weight225.23 g/mol
Exact Mass224.97
IUPAC Name2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid
SMILESCC(C#N)P(=O)(O)OCC(=S)S
InChIInChI=1S/C5H8NO3PS2/c1-4(2-6)10(7,8)9-3-5(11)12/h4H,3H2,1H3,(H,7,8)(H,11,12)
InChIKeyQNYRIWNWJJOSFK-UHFFFAOYSA-N
XLogP1.36
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid?
The IUPAC name of 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid (CID 154966345) is 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid.
What is the SMILES notation for 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid?
The canonical SMILES for 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid is CC(C#N)P(=O)(O)OCC(=S)S.
What is the InChIKey of 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid?
The InChIKey is QNYRIWNWJJOSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO3PS2/c1-4(2-6)10(7,8)9-3-5(11)12/h4H,3H2,1H3,(H,7,8)(H,11,12).
What are the key properties of 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid?
2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid has a molecular weight of 225.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyanoethyl(hydroxy)phosphoryl]oxyethanedithioic acid is sourced from PubChem (CID 154966345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).