O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate

C16H28N2O2S2Si — CID 170550842

IUPACO-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1CCCc2c1cnn2COCC[Si](C)(C)C
InChIInChI=1S/C16H28N2O2S2Si/c1-22-16(21)20-11-13-6-5-7-15-14(13)10-17-18(15)12-19-8-9-23(2,3)4/h10,13H,5-9,11-12H2,1-4H3
InChIKeyKWEXKDXKMCXKJX-UHFFFAOYSA-N
MW372.63 g/mol
LogP4.28
Rot. Bonds7

About O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate

O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate (PubChem CID 170550842) has the molecular formula C16H28N2O2S2Si and a molecular weight of 372.63 g/mol. Its IUPAC name is O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate
PubChem CID170550842
Molecular FormulaC16H28N2O2S2Si
Molecular Weight372.63 g/mol
Exact Mass372.14
IUPAC NameO-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1CCCc2c1cnn2COCC[Si](C)(C)C
InChIInChI=1S/C16H28N2O2S2Si/c1-22-16(21)20-11-13-6-5-7-15-14(13)10-17-18(15)12-19-8-9-23(2,3)4/h10,13H,5-9,11-12H2,1-4H3
InChIKeyKWEXKDXKMCXKJX-UHFFFAOYSA-N
XLogP4.28
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate (CID 170550842) is O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OCC1CCCc2c1cnn2COCC[Si](C)(C)C.
What is the InChIKey of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is KWEXKDXKMCXKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S2Si/c1-22-16(21)20-11-13-6-5-7-15-14(13)10-17-18(15)12-19-8-9-23(2,3)4/h10,13H,5-9,11-12H2,1-4H3.
What are the key properties of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate?
O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 372.63 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 170550842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).