tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane

C20H30OSSi — CID 10066237

IUPACtert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane
SMILESC[C@@H]1C=CC(Sc2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30OSSi/c1-16-12-13-18(22-17-10-8-7-9-11-17)14-15-19(16)21-23(5,6)20(2,3)4/h7-14,16,19H,15H2,1-6H3/t16-,19-/m1/s1
InChIKeyLMMKTANNWWHPDQ-VQIMIIECSA-N
MW346.61 g/mol
LogP6.65
Rot. Bonds4

About tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane

tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane (PubChem CID 10066237) has the molecular formula C20H30OSSi and a molecular weight of 346.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane
PubChem CID10066237
Molecular FormulaC20H30OSSi
Molecular Weight346.61 g/mol
Exact Mass346.18
IUPAC Nametert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane
SMILESC[C@@H]1C=CC(Sc2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30OSSi/c1-16-12-13-18(22-17-10-8-7-9-11-17)14-15-19(16)21-23(5,6)20(2,3)4/h7-14,16,19H,15H2,1-6H3/t16-,19-/m1/s1
InChIKeyLMMKTANNWWHPDQ-VQIMIIECSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane (CID 10066237) is tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane is C[C@@H]1C=CC(Sc2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane?
The InChIKey is LMMKTANNWWHPDQ-VQIMIIECSA-N. The full InChI is InChI=1S/C20H30OSSi/c1-16-12-13-18(22-17-10-8-7-9-11-17)14-15-19(16)21-23(5,6)20(2,3)4/h7-14,16,19H,15H2,1-6H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane?
tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane has a molecular weight of 346.61 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1R,2R)-2-methyl-5-phenylsulfanylcyclohepta-3,5-dien-1-yl]oxysilane is sourced from PubChem (CID 10066237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).