tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane

C23H42OSSi — CID 154722509

IUPACtert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
SMILESCCCCS[C@@H](C)[C@H](C)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42OSSi/c1-9-10-18-25-20(3)19(2)22(24-26(7,8)23(4,5)6)17-16-21-14-12-11-13-15-21/h11-15,19-20,22H,9-10,16-18H2,1-8H3/t19-,20-,22+/m0/s1
InChIKeyWASHQJHOCYXTHU-JAXLGGSGSA-N
MW394.74 g/mol
LogP7.57
Rot. Bonds11

About tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane

tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane (PubChem CID 154722509) has the molecular formula C23H42OSSi and a molecular weight of 394.74 g/mol. Its IUPAC name is tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
PubChem CID154722509
Molecular FormulaC23H42OSSi
Molecular Weight394.74 g/mol
Exact Mass394.27
IUPAC Nametert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
SMILESCCCCS[C@@H](C)[C@H](C)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42OSSi/c1-9-10-18-25-20(3)19(2)22(24-26(7,8)23(4,5)6)17-16-21-14-12-11-13-15-21/h11-15,19-20,22H,9-10,16-18H2,1-8H3/t19-,20-,22+/m0/s1
InChIKeyWASHQJHOCYXTHU-JAXLGGSGSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.74
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Silane, (1,1-dimethylethyl)dimethyl(1-methyl-3-phenylpropoxy)-
CID 10890759
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
tert-butyl-[(3R,4R,5R)-5-iodo-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
CID 154722618
tert-butyl-[(3R,4R,5S)-5-iodo-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
CID 154722619
Triethyl(4-phenylbutan-2-yloxy)silane
CID 11380068
3-Benzylsulfanylpropyl(triethoxy)silane
CID 59305910
tert-Butyl(dimethyl)[(6-phenylhexyl)oxy]silane
CID 69823535
tert-Butyldimethyl((10-phenyldecyl)oxy)silane
CID 86289045
Tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane
CID 58380997
tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane
CID 68980437
2-Octanol, benzyldimethylsilyl ether
CID 91697326
Triisobutyl(3-phenylpropoxy)silane
CID 613606

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane (CID 154722509) is tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane is CCCCS[C@@H](C)[C@H](C)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane?
The InChIKey is WASHQJHOCYXTHU-JAXLGGSGSA-N. The full InChI is InChI=1S/C23H42OSSi/c1-9-10-18-25-20(3)19(2)22(24-26(7,8)23(4,5)6)17-16-21-14-12-11-13-15-21/h11-15,19-20,22H,9-10,16-18H2,1-8H3/t19-,20-,22+/m0/s1.
What are the key properties of tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane has a molecular weight of 394.74 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 154722509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).