methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate

C9H17NO3SSi — CID 102067911

IUPACmethyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate
SMILESCOC(=O)[C@H](SC#N)[C@@H](C)O[Si](C)(C)C
InChIInChI=1S/C9H17NO3SSi/c1-7(13-15(3,4)5)8(14-6-10)9(11)12-2/h7-8H,1-5H3/t7-,8-/m1/s1
InChIKeyBNAWJPCBUCVBDQ-HTQZYQBOSA-N
MW247.39 g/mol
LogP1.98
Rot. Bonds5

About methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate

methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate (PubChem CID 102067911) has the molecular formula C9H17NO3SSi and a molecular weight of 247.39 g/mol. Its IUPAC name is methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate
PubChem CID102067911
Molecular FormulaC9H17NO3SSi
Molecular Weight247.39 g/mol
Exact Mass247.07
IUPAC Namemethyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate
SMILESCOC(=O)[C@H](SC#N)[C@@H](C)O[Si](C)(C)C
InChIInChI=1S/C9H17NO3SSi/c1-7(13-15(3,4)5)8(14-6-10)9(11)12-2/h7-8H,1-5H3/t7-,8-/m1/s1
InChIKeyBNAWJPCBUCVBDQ-HTQZYQBOSA-N
XLogP1.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-azido-3-trimethylsilyloxybutanoate
CID 11148952
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
methyl 2,2-dicyanoacetate
CID 10931428
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11128611
trimethylsilyl (2S,3R,4R,5S)-2,3,4,5-tetrakis(trimethylsilyloxy)hexanoate
CID 523378
methyl 2-acetylsulfanylpropanoate
CID 72585617
methyl (2R,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10879449
3,4-bis(trimethylsilyloxy)pentanoic acid
CID 87303554
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-aminopropanoate
CID 159707893

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate?
The IUPAC name of methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate (CID 102067911) is methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate.
What is the SMILES notation for methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate?
The canonical SMILES for methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate is COC(=O)[C@H](SC#N)[C@@H](C)O[Si](C)(C)C.
What is the InChIKey of methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate?
The InChIKey is BNAWJPCBUCVBDQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO3SSi/c1-7(13-15(3,4)5)8(14-6-10)9(11)12-2/h7-8H,1-5H3/t7-,8-/m1/s1.
What are the key properties of methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate?
methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate has a molecular weight of 247.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-thiocyanato-3-trimethylsilyloxybutanoate is sourced from PubChem (CID 102067911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).