methyl 2-iodo-2-sulfanylacetate

C3H5IO2S — CID 140524293

IUPACmethyl 2-iodo-2-sulfanylacetate
SMILESCOC(=O)C(S)I
InChIInChI=1S/C3H5IO2S/c1-6-3(5)2(4)7/h2,7H,1H3
InChIKeyLOODOZQNENLWMJ-UHFFFAOYSA-N
MW232.04 g/mol
LogP0.85
Rot. Bonds1

About methyl 2-iodo-2-sulfanylacetate

methyl 2-iodo-2-sulfanylacetate (PubChem CID 140524293) has the molecular formula C3H5IO2S and a molecular weight of 232.04 g/mol. Its IUPAC name is methyl 2-iodo-2-sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-iodo-2-sulfanylacetate
PubChem CID140524293
Molecular FormulaC3H5IO2S
Molecular Weight232.04 g/mol
Exact Mass231.91
IUPAC Namemethyl 2-iodo-2-sulfanylacetate
SMILESCOC(=O)C(S)I
InChIInChI=1S/C3H5IO2S/c1-6-3(5)2(4)7/h2,7H,1H3
InChIKeyLOODOZQNENLWMJ-UHFFFAOYSA-N
XLogP0.85
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,4-bis(sulfanyl)pentanedioate
CID 59141618
methyl 2,4,4-triiodobutanoate
CID 13086506
methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
magnesium;dimethyl carbonate;hydride
CID 173223307
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-aminopropanoate
CID 159707893
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate
CID 101058369
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl 2-ethylbutanoate;yttrium
CID 155577216

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-2-sulfanylacetate?
The IUPAC name of methyl 2-iodo-2-sulfanylacetate (CID 140524293) is methyl 2-iodo-2-sulfanylacetate.
What is the SMILES notation for methyl 2-iodo-2-sulfanylacetate?
The canonical SMILES for methyl 2-iodo-2-sulfanylacetate is COC(=O)C(S)I.
What is the InChIKey of methyl 2-iodo-2-sulfanylacetate?
The InChIKey is LOODOZQNENLWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IO2S/c1-6-3(5)2(4)7/h2,7H,1H3.
What are the key properties of methyl 2-iodo-2-sulfanylacetate?
methyl 2-iodo-2-sulfanylacetate has a molecular weight of 232.04 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-2-sulfanylacetate is sourced from PubChem (CID 140524293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).