[4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane

C15H25NO2SSi2 — CID 622440

IUPAC[4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane
SMILESC[Si](C)(C)Oc1ccc(CCN=C=S)cc1O[Si](C)(C)C
InChIInChI=1S/C15H25NO2SSi2/c1-20(2,3)17-14-8-7-13(9-10-16-12-19)11-15(14)18-21(4,5)6/h7-8,11H,9-10H2,1-6H3
InChIKeyUPHYHIPNCRJDKW-UHFFFAOYSA-N
MW339.61 g/mol
LogP4.76
Rot. Bonds7

About [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane

[4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane (PubChem CID 622440) has the molecular formula C15H25NO2SSi2 and a molecular weight of 339.61 g/mol. Its IUPAC name is [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane.

Molecular Properties

Compound Name[4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane
PubChem CID622440
Molecular FormulaC15H25NO2SSi2
Molecular Weight339.61 g/mol
Exact Mass339.11
IUPAC Name[4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane
SMILESC[Si](C)(C)Oc1ccc(CCN=C=S)cc1O[Si](C)(C)C
InChIInChI=1S/C15H25NO2SSi2/c1-20(2,3)17-14-8-7-13(9-10-16-12-19)11-15(14)18-21(4,5)6/h7-8,11H,9-10H2,1-6H3
InChIKeyUPHYHIPNCRJDKW-UHFFFAOYSA-N
XLogP4.76
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane?
The IUPAC name of [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane (CID 622440) is [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane.
What is the SMILES notation for [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane?
The canonical SMILES for [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane is C[Si](C)(C)Oc1ccc(CCN=C=S)cc1O[Si](C)(C)C.
What is the InChIKey of [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane?
The InChIKey is UPHYHIPNCRJDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2SSi2/c1-20(2,3)17-14-8-7-13(9-10-16-12-19)11-15(14)18-21(4,5)6/h7-8,11H,9-10H2,1-6H3.
What are the key properties of [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane?
[4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane has a molecular weight of 339.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-isothiocyanatoethyl)-2-trimethylsilyloxyphenoxy]-trimethylsilane is sourced from PubChem (CID 622440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).