tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane

C21H34OSSi — CID 132942045

IUPACtert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane
SMILESCC1=CC[C@H](Sc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H34OSSi/c1-17-12-13-20(23-19-10-8-7-9-11-19)18(16-17)14-15-22-24(5,6)21(2,3)4/h7-12,18,20H,13-16H2,1-6H3/t18-,20-/m0/s1
InChIKeyHYVXYFQXNRCRJP-ICSRJNTNSA-N
MW362.65 g/mol
LogP6.92
Rot. Bonds6

About tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane

tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane (PubChem CID 132942045) has the molecular formula C21H34OSSi and a molecular weight of 362.65 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane
PubChem CID132942045
Molecular FormulaC21H34OSSi
Molecular Weight362.65 g/mol
Exact Mass362.21
IUPAC Nametert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane
SMILESCC1=CC[C@H](Sc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H34OSSi/c1-17-12-13-20(23-19-10-8-7-9-11-19)18(16-17)14-15-22-24(5,6)21(2,3)4/h7-12,18,20H,13-16H2,1-6H3/t18-,20-/m0/s1
InChIKeyHYVXYFQXNRCRJP-ICSRJNTNSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-(4-methyl-5-pentylsulfanylpentoxy)-diphenylsilane
CID 168266633
[(E)-2,4-dimethyl-5-phenylsulfanylpent-3-enoxy]-trimethylsilane
CID 10946332
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
CID 11026321
Trimethyl-[(2-phenylsulfanylcyclohex-3-en-1-yl)methoxy]silane
CID 11087634
Trimethyl-(2-methylidene-6-phenylsulfanyl-4-trimethylsilyloxyhexyl)silane
CID 11132308
Tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
Trimethyl(1-phenylsulfanylpentoxy)silane
CID 12572062
Trimethyl-(2-methyl-1-phenylsulfanylpropoxy)silane
CID 12664828
(1-Benzylsulfanyl-2-methylpropoxy)-trimethylsilane
CID 12664829
1-Benzylsulfanylbutoxy(trimethyl)silane
CID 12664830
trimethyl-[(2E)-2-[[(R)-(4-methylphenyl)sulfinyl]methylidene]hexoxy]silane
CID 13610767

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane (CID 132942045) is tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane is CC1=CC[C@H](Sc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane?
The InChIKey is HYVXYFQXNRCRJP-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H34OSSi/c1-17-12-13-20(23-19-10-8-7-9-11-19)18(16-17)14-15-22-24(5,6)21(2,3)4/h7-12,18,20H,13-16H2,1-6H3/t18-,20-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane?
tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane has a molecular weight of 362.65 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[(1R,6S)-3-methyl-6-phenylsulfanylcyclohex-3-en-1-yl]ethoxy]silane is sourced from PubChem (CID 132942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).