S-(2-phosphonooxyethyl) ethanethioate

C4H9O5PS — CID 20657393

IUPACS-(2-phosphonooxyethyl) ethanethioate
SMILESCC(=O)SCCOP(=O)(O)O
InChIInChI=1S/C4H9O5PS/c1-4(5)11-3-2-9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyQLYAUZLHLNFIMC-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.38
Rot. Bonds4

About S-(2-phosphonooxyethyl) ethanethioate

S-(2-phosphonooxyethyl) ethanethioate (PubChem CID 20657393) has the molecular formula C4H9O5PS and a molecular weight of 200.15 g/mol. Its IUPAC name is S-(2-phosphonooxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-phosphonooxyethyl) ethanethioate
PubChem CID20657393
Molecular FormulaC4H9O5PS
Molecular Weight200.15 g/mol
Exact Mass199.99
IUPAC NameS-(2-phosphonooxyethyl) ethanethioate
SMILESCC(=O)SCCOP(=O)(O)O
InChIInChI=1S/C4H9O5PS/c1-4(5)11-3-2-9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyQLYAUZLHLNFIMC-UHFFFAOYSA-N
XLogP0.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2-phosphonooxyethyl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(2-phosphonooxyethyl) ethanethioate?
The IUPAC name of S-(2-phosphonooxyethyl) ethanethioate (CID 20657393) is S-(2-phosphonooxyethyl) ethanethioate.
What is the SMILES notation for S-(2-phosphonooxyethyl) ethanethioate?
The canonical SMILES for S-(2-phosphonooxyethyl) ethanethioate is CC(=O)SCCOP(=O)(O)O.
What is the InChIKey of S-(2-phosphonooxyethyl) ethanethioate?
The InChIKey is QLYAUZLHLNFIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5PS/c1-4(5)11-3-2-9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8).
What are the key properties of S-(2-phosphonooxyethyl) ethanethioate?
S-(2-phosphonooxyethyl) ethanethioate has a molecular weight of 200.15 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phosphonooxyethyl) ethanethioate is sourced from PubChem (CID 20657393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).