[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate

C20H36O4S2Si — CID 134880530

IUPAC[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate
SMILESC[C@@H](CCSc1ccccc1)C[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C20H36O4S2Si/c1-17(13-14-25-19-11-9-8-10-12-19)15-18(24-26(5,21)22)16-23-27(6,7)20(2,3)4/h8-12,17-18H,13-16H2,1-7H3/t17-,18-/m0/s1
InChIKeyYLMKDVHWRCKUOO-ROUUACIJSA-N
MW432.72 g/mol
LogP5.56
Rot. Bonds11

About [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate

[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate (PubChem CID 134880530) has the molecular formula C20H36O4S2Si and a molecular weight of 432.72 g/mol. Its IUPAC name is [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate
PubChem CID134880530
Molecular FormulaC20H36O4S2Si
Molecular Weight432.72 g/mol
Exact Mass432.18
IUPAC Name[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate
SMILESC[C@@H](CCSc1ccccc1)C[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C20H36O4S2Si/c1-17(13-14-25-19-11-9-8-10-12-19)15-18(24-26(5,21)22)16-23-27(6,7)20(2,3)4/h8-12,17-18H,13-16H2,1-7H3/t17-,18-/m0/s1
InChIKeyYLMKDVHWRCKUOO-ROUUACIJSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate with MolForge

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Related Compounds

[(E)-6-(benzenesulfonyl)hex-5-enoxy]-tert-butyl-dimethylsilane
CID 11164088
[(1R,2R)-2-[(E)-2-(benzenesulfonyl)ethenyl]cyclopropyl]oxy-tert-butyl-dimethylsilane
CID 11602512
(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
Tert-butyl(dimethyl)[[(2R)-2-methyl-3-(phenylsulfonyl)propyl]oxy]silane
CID 11142051
(3S)-4-{[Tert-butyl(dimethyl)silyl]oxy}-3-methylbutyl phenyl sulfone
CID 11782846
[6-(Benzenesulfonyl)-2-methylhexan-2-yl]oxy-triethylsilane
CID 14101984
[1-[2-(Benzenesulfonyl)ethyl]cyclopentyl]oxy-triethylsilane
CID 14102001
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
4-[(E)-2-(benzenesulfonyl)ethenoxy]pentoxy-tert-butyl-dimethylsilane
CID 10762622
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
[(2S)-4-(benzenesulfonyl)butan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11012900
[(4R,7E)-9-(benzenesulfonyl)-7-methylnona-1,7-dien-4-yl]oxy-tert-butyl-dimethylsilane
CID 11069577

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate?
The IUPAC name of [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate (CID 134880530) is [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate is C[C@@H](CCSc1ccccc1)C[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate?
The InChIKey is YLMKDVHWRCKUOO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H36O4S2Si/c1-17(13-14-25-19-11-9-8-10-12-19)15-18(24-26(5,21)22)16-23-27(6,7)20(2,3)4/h8-12,17-18H,13-16H2,1-7H3/t17-,18-/m0/s1.
What are the key properties of [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate?
[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate has a molecular weight of 432.72 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate is sourced from PubChem (CID 134880530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).