S-methyl diethoxyphosphorylmethanethioate

C6H13O4PS — CID 23280237

IUPACS-methyl diethoxyphosphorylmethanethioate
SMILESCCOP(=O)(OCC)C(=O)SC
InChIInChI=1S/C6H13O4PS/c1-4-9-11(8,10-5-2)6(7)12-3/h4-5H2,1-3H3
InChIKeyXXFKNRSZOLFQMC-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.74
Rot. Bonds5

About S-methyl diethoxyphosphorylmethanethioate

S-methyl diethoxyphosphorylmethanethioate (PubChem CID 23280237) has the molecular formula C6H13O4PS and a molecular weight of 212.21 g/mol. Its IUPAC name is S-methyl diethoxyphosphorylmethanethioate.

Molecular Properties

Compound NameS-methyl diethoxyphosphorylmethanethioate
PubChem CID23280237
Molecular FormulaC6H13O4PS
Molecular Weight212.21 g/mol
Exact Mass212.03
IUPAC NameS-methyl diethoxyphosphorylmethanethioate
SMILESCCOP(=O)(OCC)C(=O)SC
InChIInChI=1S/C6H13O4PS/c1-4-9-11(8,10-5-2)6(7)12-3/h4-5H2,1-3H3
InChIKeyXXFKNRSZOLFQMC-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 S-methyl diethoxyphosphorylmethanethioate?
The IUPAC name of S-methyl diethoxyphosphorylmethanethioate (CID 23280237) is S-methyl diethoxyphosphorylmethanethioate.
What is the SMILES notation for S-methyl diethoxyphosphorylmethanethioate?
The canonical SMILES for S-methyl diethoxyphosphorylmethanethioate is CCOP(=O)(OCC)C(=O)SC.
What is the InChIKey of S-methyl diethoxyphosphorylmethanethioate?
The InChIKey is XXFKNRSZOLFQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4PS/c1-4-9-11(8,10-5-2)6(7)12-3/h4-5H2,1-3H3.
What are the key properties of S-methyl diethoxyphosphorylmethanethioate?
S-methyl diethoxyphosphorylmethanethioate has a molecular weight of 212.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl diethoxyphosphorylmethanethioate is sourced from PubChem (CID 23280237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).