tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane

C25H42F2O2SSi — CID 58380997

IUPACtert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)S(=O)CC(CF)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H42F2O2SSi/c1-23(2,3)30(28)18-20(17-26)25(19-9-11-21(27)12-10-19)15-13-22(14-16-25)29-31(7,8)24(4,5)6/h9-12,20,22H,13-18H2,1-8H3
InChIKeyXIKINORGJPMNJH-UHFFFAOYSA-N
MW472.76 g/mol
LogP7.16
Rot. Bonds7

About tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane

tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane (PubChem CID 58380997) has the molecular formula C25H42F2O2SSi and a molecular weight of 472.76 g/mol. Its IUPAC name is tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane
PubChem CID58380997
Molecular FormulaC25H42F2O2SSi
Molecular Weight472.76 g/mol
Exact Mass472.26
IUPAC Nametert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)S(=O)CC(CF)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H42F2O2SSi/c1-23(2,3)30(28)18-20(17-26)25(19-9-11-21(27)12-10-19)15-13-22(14-16-25)29-31(7,8)24(4,5)6/h9-12,20,22H,13-18H2,1-8H3
InChIKeyXIKINORGJPMNJH-UHFFFAOYSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane (CID 58380997) is tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane is CC(C)(C)S(=O)CC(CF)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane?
The InChIKey is XIKINORGJPMNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F2O2SSi/c1-23(2,3)30(28)18-20(17-26)25(19-9-11-21(27)12-10-19)15-13-22(14-16-25)29-31(7,8)24(4,5)6/h9-12,20,22H,13-18H2,1-8H3.
What are the key properties of tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane?
tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane has a molecular weight of 472.76 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 58380997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).