tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane

C22H35FOSSi — CID 134813840

IUPACtert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane
SMILESC=C[C@@H](Sc1ccc(C)cc1)/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35FOSSi/c1-8-21(25-19-15-13-18(2)14-16-19)20(12-10-9-11-17-23)24-26(6,7)22(3,4)5/h8,12-16,21H,1,9-11,17H2,2-7H3/b20-12-/t21-/m1/s1
InChIKeySCYVKVFKMKRKCJ-GUBQRQEFSA-N
MW394.67 g/mol
LogP7.69
Rot. Bonds10

About tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane (PubChem CID 134813840) has the molecular formula C22H35FOSSi and a molecular weight of 394.67 g/mol. Its IUPAC name is tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane
PubChem CID134813840
Molecular FormulaC22H35FOSSi
Molecular Weight394.67 g/mol
Exact Mass394.22
IUPAC Nametert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane
SMILESC=C[C@@H](Sc1ccc(C)cc1)/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35FOSSi/c1-8-21(25-19-15-13-18(2)14-16-19)20(12-10-9-11-17-23)24-26(6,7)22(3,4)5/h8,12-16,21H,1,9-11,17H2,2-7H3/b20-12-/t21-/m1/s1
InChIKeySCYVKVFKMKRKCJ-GUBQRQEFSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Trimethyl(2-(((4-(trifluoromethyl)phenyl)thio)methoxy)ethyl)silane
CID 171362123
Trimethyl-[2-(4-methylphenyl)sulfinylethyl]silane
CID 23729825
Trimethyl-[2-(4-methylphenyl)sulfanylethyl]silane
CID 101109781
Trimethyl (5-(4-(trifluoromethyl)phenylthio)pent-1-en-2-yloxy) silane
CID 131743779
(3,3-Dimethyl-4-(4-(trifluoromethyl)phenylthio)but-1-en-2-yloxy)trimethylsilane
CID 131743780
Trimethyl(5-(4-(trifluoromethyl)phenylthio)pent-2-en-3-yloxy)silane
CID 131743781
Trimethyl-[1,1,1-trifluoro-3-(4-methylphenyl)sulfanylbut-3-en-2-yl]silane
CID 140133385
5-[4-(Trifluoromethyl)phenyl]sulfanylpent-2-en-3-yloxysilane
CID 173569346
trimethyl-[(Z)-5-[4-(trifluoromethyl)phenyl]sulfanylpent-2-en-3-yl]oxysilane
CID 173569959
Trimethyl-[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-1-en-2-yl]oxysilane
CID 173569961
trimethyl-[2-[(R)-(4-methylphenyl)sulfinyl]ethyl]silane
CID 10966647
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane (CID 134813840) is tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane is C=C[C@@H](Sc1ccc(C)cc1)/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane?
The InChIKey is SCYVKVFKMKRKCJ-GUBQRQEFSA-N. The full InChI is InChI=1S/C22H35FOSSi/c1-8-21(25-19-15-13-18(2)14-16-19)20(12-10-9-11-17-23)24-26(6,7)22(3,4)5/h8,12-16,21H,1,9-11,17H2,2-7H3/b20-12-/t21-/m1/s1.
What are the key properties of tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane has a molecular weight of 394.67 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4Z)-9-fluoro-3-(4-methylphenyl)sulfanylnona-1,4-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 134813840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).