O-phosphono ethanethioate

C2H5O4PS — CID 155074786

IUPACO-phosphono ethanethioate
SMILESCC(=S)OP(=O)(O)O
InChIInChI=1S/C2H5O4PS/c1-2(8)6-7(3,4)5/h1H3,(H2,3,4,5)
InChIKeyGJSQIGKHQKOKAG-UHFFFAOYSA-N
MW156.10 g/mol
LogP0.44
Rot. Bonds1

About O-phosphono ethanethioate

O-phosphono ethanethioate (PubChem CID 155074786) has the molecular formula C2H5O4PS and a molecular weight of 156.10 g/mol. Its IUPAC name is O-phosphono ethanethioate.

Molecular Properties

Compound NameO-phosphono ethanethioate
PubChem CID155074786
Molecular FormulaC2H5O4PS
Molecular Weight156.10 g/mol
Exact Mass155.96
IUPAC NameO-phosphono ethanethioate
SMILESCC(=S)OP(=O)(O)O
InChIInChI=1S/C2H5O4PS/c1-2(8)6-7(3,4)5/h1H3,(H2,3,4,5)
InChIKeyGJSQIGKHQKOKAG-UHFFFAOYSA-N
XLogP0.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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hexacalcium;diphosphono carbonate;hydride
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carbanylium;methyl dihydrogen phosphate
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phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
acetic acid;phosphono dihydrogen phosphate;phosphoric acid
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Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
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dicalcium;hydride;phosphono hydrogen carbonate
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Frequently Asked Questions

What is the IUPAC name of O-phosphono ethanethioate?
The IUPAC name of O-phosphono ethanethioate (CID 155074786) is O-phosphono ethanethioate.
What is the SMILES notation for O-phosphono ethanethioate?
The canonical SMILES for O-phosphono ethanethioate is CC(=S)OP(=O)(O)O.
What is the InChIKey of O-phosphono ethanethioate?
The InChIKey is GJSQIGKHQKOKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5O4PS/c1-2(8)6-7(3,4)5/h1H3,(H2,3,4,5).
What are the key properties of O-phosphono ethanethioate?
O-phosphono ethanethioate has a molecular weight of 156.10 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phosphono ethanethioate is sourced from PubChem (CID 155074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).