1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile

C29H29F2NOSSi — CID 11005677

IUPAC1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC=C(O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)C1
InChIInChI=1S/C29H29F2NOSSi/c1-27(2,3)34-28(22-32)20-19-26(29(30,31)21-28)33-35(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19H,20-21H2,1-3H3
InChIKeyMLLISTKJYACZLL-UHFFFAOYSA-N
MW505.71 g/mol
LogP5.78
Rot. Bonds6

About 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile

1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile (PubChem CID 11005677) has the molecular formula C29H29F2NOSSi and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile
PubChem CID11005677
Molecular FormulaC29H29F2NOSSi
Molecular Weight505.71 g/mol
Exact Mass505.17
IUPAC Name1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC=C(O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)C1
InChIInChI=1S/C29H29F2NOSSi/c1-27(2,3)34-28(22-32)20-19-26(29(30,31)21-28)33-35(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19H,20-21H2,1-3H3
InChIKeyMLLISTKJYACZLL-UHFFFAOYSA-N
XLogP5.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile?
The IUPAC name of 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile (CID 11005677) is 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile is CC(C)(C)SC1(C#N)CC=C(O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)C1.
What is the InChIKey of 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile?
The InChIKey is MLLISTKJYACZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NOSSi/c1-27(2,3)34-28(22-32)20-19-26(29(30,31)21-28)33-35(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19H,20-21H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile?
1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile has a molecular weight of 505.71 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 11005677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).