O-(methoxymethyl) chloromethanethioate

C3H5ClO2S — CID 54202371

IUPACO-(methoxymethyl) chloromethanethioate
SMILESCOCOC(=S)Cl
InChIInChI=1S/C3H5ClO2S/c1-5-2-6-3(4)7/h2H2,1H3
InChIKeyPQDRVOVOSZETQI-UHFFFAOYSA-N
MW140.59 g/mol
LogP1.13
Rot. Bonds2

About O-(methoxymethyl) chloromethanethioate

O-(methoxymethyl) chloromethanethioate (PubChem CID 54202371) has the molecular formula C3H5ClO2S and a molecular weight of 140.59 g/mol. Its IUPAC name is O-(methoxymethyl) chloromethanethioate.

Molecular Properties

Compound NameO-(methoxymethyl) chloromethanethioate
PubChem CID54202371
Molecular FormulaC3H5ClO2S
Molecular Weight140.59 g/mol
Exact Mass139.97
IUPAC NameO-(methoxymethyl) chloromethanethioate
SMILESCOCOC(=S)Cl
InChIInChI=1S/C3H5ClO2S/c1-5-2-6-3(4)7/h2H2,1H3
InChIKeyPQDRVOVOSZETQI-UHFFFAOYSA-N
XLogP1.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.59
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(methoxymethyl) chloromethanethioate?
The IUPAC name of O-(methoxymethyl) chloromethanethioate (CID 54202371) is O-(methoxymethyl) chloromethanethioate.
What is the SMILES notation for O-(methoxymethyl) chloromethanethioate?
The canonical SMILES for O-(methoxymethyl) chloromethanethioate is COCOC(=S)Cl.
What is the InChIKey of O-(methoxymethyl) chloromethanethioate?
The InChIKey is PQDRVOVOSZETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2S/c1-5-2-6-3(4)7/h2H2,1H3.
What are the key properties of O-(methoxymethyl) chloromethanethioate?
O-(methoxymethyl) chloromethanethioate has a molecular weight of 140.59 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(methoxymethyl) chloromethanethioate is sourced from PubChem (CID 54202371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).