[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane

C27H42O3S2Si — CID 139253747

IUPAC[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane
SMILESCCCC[C@@H](CO[Si](C)(C)C(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C27H42O3S2Si/c1-9-10-11-23(20-30-33(7,8)27(4,5)6)26(31(28)24-16-12-21(2)13-17-24)32(29)25-18-14-22(3)15-19-25/h12-19,23,26H,9-11,20H2,1-8H3/t23-,31-,32-/m0/s1
InChIKeySDKVEXWPVFJGCX-OUWPPHQMSA-N
MW506.85 g/mol
LogP7.37
Rot. Bonds11

About [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane

[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane (PubChem CID 139253747) has the molecular formula C27H42O3S2Si and a molecular weight of 506.85 g/mol. Its IUPAC name is [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane
PubChem CID139253747
Molecular FormulaC27H42O3S2Si
Molecular Weight506.85 g/mol
Exact Mass506.23
IUPAC Name[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane
SMILESCCCC[C@@H](CO[Si](C)(C)C(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C27H42O3S2Si/c1-9-10-11-23(20-30-33(7,8)27(4,5)6)26(31(28)24-16-12-21(2)13-17-24)32(29)25-18-14-22(3)15-19-25/h12-19,23,26H,9-11,20H2,1-8H3/t23-,31-,32-/m0/s1
InChIKeySDKVEXWPVFJGCX-OUWPPHQMSA-N
XLogP7.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane
CID 15291756
Tert-butyl-dimethyl-[5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane
CID 53810348
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 11188121
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
trimethyl-[(2E)-2-[[(R)-(4-methylphenyl)sulfinyl]methylidene]hexoxy]silane
CID 13610767
tert-butyl-dimethyl-[(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl]oxysilane
CID 14133375
Trimethyl-[2-[phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 14961450
tert-butyl-dimethyl-[(2R)-2-methyl-3,3-bis[(S)-(4-methylphenyl)sulfinyl]propoxy]silane
CID 24881765
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
1,1'-{[(2R)-2-Methylhexane-1,1-diyl]disulfinyl}bis(4-methylbenzene)
CID 71378796
[2-(4-Methylphenyl)sulfinylphenyl]methoxy-tri(propan-2-yl)silane
CID 72962573

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane (CID 139253747) is [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane is CCCC[C@@H](CO[Si](C)(C)C(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane?
The InChIKey is SDKVEXWPVFJGCX-OUWPPHQMSA-N. The full InChI is InChI=1S/C27H42O3S2Si/c1-9-10-11-23(20-30-33(7,8)27(4,5)6)26(31(28)24-16-12-21(2)13-17-24)32(29)25-18-14-22(3)15-19-25/h12-19,23,26H,9-11,20H2,1-8H3/t23-,31-,32-/m0/s1.
What are the key properties of [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane?
[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane has a molecular weight of 506.85 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 139253747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).