O-(iodomethyl) ethanethioate

C3H5IOS — CID 141477930

IUPACO-(iodomethyl) ethanethioate
SMILESCC(=S)OCI
InChIInChI=1S/C3H5IOS/c1-3(6)5-2-4/h2H2,1H3
InChIKeyGAOKNRCVJYROCV-UHFFFAOYSA-N
MW216.04 g/mol
LogP1.74
Rot. Bonds1

About O-(iodomethyl) ethanethioate

O-(iodomethyl) ethanethioate (PubChem CID 141477930) has the molecular formula C3H5IOS and a molecular weight of 216.04 g/mol. Its IUPAC name is O-(iodomethyl) ethanethioate.

Molecular Properties

Compound NameO-(iodomethyl) ethanethioate
PubChem CID141477930
Molecular FormulaC3H5IOS
Molecular Weight216.04 g/mol
Exact Mass215.91
IUPAC NameO-(iodomethyl) ethanethioate
SMILESCC(=S)OCI
InChIInChI=1S/C3H5IOS/c1-3(6)5-2-4/h2H2,1H3
InChIKeyGAOKNRCVJYROCV-UHFFFAOYSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-(iodomethyl) 2,2-dimethylpropanethioate
CID 139604943
O-(3-ethanethioyloxypropyl) ethanethioate
CID 15121040
O-(2-hydroxy-2-methylpropyl) ethanethioate
CID 88671393
O-tridecyl ethanethioate
CID 140979354
O-(2-ethenoxyethyl) ethanethioate
CID 139637370
O-[2-[methoxy(dimethyl)silyl]ethyl] ethanethioate
CID 86585691
iodomethyl N-methylcarbamate
CID 88927146
O-(2-ethylnonyl) ethanethioate
CID 87549107
O-benzyl ethanethioate;hydrochloride
CID 140957923
2-acetamidoethyl iodomethyl carbonate
CID 11748163
O-[2-[diethoxy(methyl)silyl]ethyl] ethanethioate
CID 57259196
[acetyloxy-(2-ethanethioyloxyethyl)-methylsilyl] acetate
CID 57169176

Frequently Asked Questions

What is the IUPAC name of O-(iodomethyl) ethanethioate?
The IUPAC name of O-(iodomethyl) ethanethioate (CID 141477930) is O-(iodomethyl) ethanethioate.
What is the SMILES notation for O-(iodomethyl) ethanethioate?
The canonical SMILES for O-(iodomethyl) ethanethioate is CC(=S)OCI.
What is the InChIKey of O-(iodomethyl) ethanethioate?
The InChIKey is GAOKNRCVJYROCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IOS/c1-3(6)5-2-4/h2H2,1H3.
What are the key properties of O-(iodomethyl) ethanethioate?
O-(iodomethyl) ethanethioate has a molecular weight of 216.04 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(iodomethyl) ethanethioate is sourced from PubChem (CID 141477930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).