tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one

C32H52O5S2Si2 — CID 54124224

IUPACtert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one
SMILESCC(=O)C(O[Si](C)(C)C(C)(C)C)c1ccc(S(C)(=O)=O)cc1.CSc1ccc(/C=C(/C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H26O4SSi.C16H26OSSi/c1-12(17)15(20-22(6,7)16(2,3)4)13-8-10-14(11-9-13)21(5,18)19;1-13(17-19(6,7)16(2,3)4)12-14-8-10-15(18-5)11-9-14/h8-11,15H,1-7H3;8-12H,1-7H3/b;13-12-
InChIKeyNPVLUMIFRDRUBO-TVIDHEMESA-N
MW637.07 g/mol
LogP9.53
Rot. Bonds9

About tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one

tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one (PubChem CID 54124224) has the molecular formula C32H52O5S2Si2 and a molecular weight of 637.07 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one
PubChem CID54124224
Molecular FormulaC32H52O5S2Si2
Molecular Weight637.07 g/mol
Exact Mass636.28
IUPAC Nametert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one
SMILESCC(=O)C(O[Si](C)(C)C(C)(C)C)c1ccc(S(C)(=O)=O)cc1.CSc1ccc(/C=C(/C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H26O4SSi.C16H26OSSi/c1-12(17)15(20-22(6,7)16(2,3)4)13-8-10-14(11-9-13)21(5,18)19;1-13(17-19(6,7)16(2,3)4)12-14-8-10-15(18-5)11-9-14/h8-11,15H,1-7H3;8-12H,1-7H3/b;13-12-
InChIKeyNPVLUMIFRDRUBO-TVIDHEMESA-N
XLogP9.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one?
The IUPAC name of tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one (CID 54124224) is tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one is CC(=O)C(O[Si](C)(C)C(C)(C)C)c1ccc(S(C)(=O)=O)cc1.CSc1ccc(/C=C(/C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one?
The InChIKey is NPVLUMIFRDRUBO-TVIDHEMESA-N. The full InChI is InChI=1S/C16H26O4SSi.C16H26OSSi/c1-12(17)15(20-22(6,7)16(2,3)4)13-8-10-14(11-9-13)21(5,18)19;1-13(17-19(6,7)16(2,3)4)12-14-8-10-15(18-5)11-9-14/h8-11,15H,1-7H3;8-12H,1-7H3/b;13-12-.
What are the key properties of tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one?
tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one has a molecular weight of 637.07 g/mol, XLogP of 9.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 54124224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).