methyl (2S)-2-isoselenocyanato-3-methylpentanoate

C8H13NO2Se — CID 135083547

IUPACmethyl (2S)-2-isoselenocyanato-3-methylpentanoate
SMILESCCC(C)[C@H](N=C=[Se])C(=O)OC
InChIInChI=1S/C8H13NO2Se/c1-4-6(2)7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t6?,7-/m0/s1
InChIKeyITGCWOLEDCFJSD-MLWJPKLSSA-N
MW234.16 g/mol
LogP0.65
Rot. Bonds4

About methyl (2S)-2-isoselenocyanato-3-methylpentanoate

methyl (2S)-2-isoselenocyanato-3-methylpentanoate (PubChem CID 135083547) has the molecular formula C8H13NO2Se and a molecular weight of 234.16 g/mol. Its IUPAC name is methyl (2S)-2-isoselenocyanato-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isoselenocyanato-3-methylpentanoate
PubChem CID135083547
Molecular FormulaC8H13NO2Se
Molecular Weight234.16 g/mol
Exact Mass235.01
IUPAC Namemethyl (2S)-2-isoselenocyanato-3-methylpentanoate
SMILESCCC(C)[C@H](N=C=[Se])C(=O)OC
InChIInChI=1S/C8H13NO2Se/c1-4-6(2)7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t6?,7-/m0/s1
InChIKeyITGCWOLEDCFJSD-MLWJPKLSSA-N
XLogP0.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isoselenocyanato-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-isoselenocyanato-3-methylpentanoate (CID 135083547) is methyl (2S)-2-isoselenocyanato-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-isoselenocyanato-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-isoselenocyanato-3-methylpentanoate is CCC(C)[C@H](N=C=[Se])C(=O)OC.
What is the InChIKey of methyl (2S)-2-isoselenocyanato-3-methylpentanoate?
The InChIKey is ITGCWOLEDCFJSD-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H13NO2Se/c1-4-6(2)7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of methyl (2S)-2-isoselenocyanato-3-methylpentanoate?
methyl (2S)-2-isoselenocyanato-3-methylpentanoate has a molecular weight of 234.16 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isoselenocyanato-3-methylpentanoate is sourced from PubChem (CID 135083547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).