diethyl-isothiocyanato-methylsilane

C6H13NSSi — CID 54080505

IUPACdiethyl-isothiocyanato-methylsilane
SMILESCC[Si](C)(CC)N=C=S
InChIInChI=1S/C6H13NSSi/c1-4-9(3,5-2)7-6-8/h4-5H2,1-3H3
InChIKeyMMTKINLOPFOXII-UHFFFAOYSA-N
MW159.33 g/mol
LogP2.70
Rot. Bonds3

About diethyl-isothiocyanato-methylsilane

diethyl-isothiocyanato-methylsilane (PubChem CID 54080505) has the molecular formula C6H13NSSi and a molecular weight of 159.33 g/mol. Its IUPAC name is diethyl-isothiocyanato-methylsilane.

Molecular Properties

Compound Namediethyl-isothiocyanato-methylsilane
PubChem CID54080505
Molecular FormulaC6H13NSSi
Molecular Weight159.33 g/mol
Exact Mass159.05
IUPAC Namediethyl-isothiocyanato-methylsilane
SMILESCC[Si](C)(CC)N=C=S
InChIInChI=1S/C6H13NSSi/c1-4-9(3,5-2)7-6-8/h4-5H2,1-3H3
InChIKeyMMTKINLOPFOXII-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-isothiocyanato-methylsilane?
The IUPAC name of diethyl-isothiocyanato-methylsilane (CID 54080505) is diethyl-isothiocyanato-methylsilane.
What is the SMILES notation for diethyl-isothiocyanato-methylsilane?
The canonical SMILES for diethyl-isothiocyanato-methylsilane is CC[Si](C)(CC)N=C=S.
What is the InChIKey of diethyl-isothiocyanato-methylsilane?
The InChIKey is MMTKINLOPFOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NSSi/c1-4-9(3,5-2)7-6-8/h4-5H2,1-3H3.
What are the key properties of diethyl-isothiocyanato-methylsilane?
diethyl-isothiocyanato-methylsilane has a molecular weight of 159.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-isothiocyanato-methylsilane is sourced from PubChem (CID 54080505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).