3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol

C25H26OSSi — CID 10894707

IUPAC3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol
SMILESCSC1=CC([Si](c2ccccc2)(c2ccccc2)c2ccccc2)CC(O)C1
InChIInChI=1S/C25H26OSSi/c1-27-21-17-20(26)18-25(19-21)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,25-26H,17-18H2,1H3
InChIKeyXUWAOHIXUYFFGQ-UHFFFAOYSA-N
MW402.64 g/mol
LogP3.93
Rot. Bonds5

About 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol

3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol (PubChem CID 10894707) has the molecular formula C25H26OSSi and a molecular weight of 402.64 g/mol. Its IUPAC name is 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol
PubChem CID10894707
Molecular FormulaC25H26OSSi
Molecular Weight402.64 g/mol
Exact Mass402.15
IUPAC Name3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol
SMILESCSC1=CC([Si](c2ccccc2)(c2ccccc2)c2ccccc2)CC(O)C1
InChIInChI=1S/C25H26OSSi/c1-27-21-17-20(26)18-25(19-21)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,25-26H,17-18H2,1H3
InChIKeyXUWAOHIXUYFFGQ-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol?
The IUPAC name of 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol (CID 10894707) is 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol.
What is the SMILES notation for 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol?
The canonical SMILES for 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol is CSC1=CC([Si](c2ccccc2)(c2ccccc2)c2ccccc2)CC(O)C1.
What is the InChIKey of 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol?
The InChIKey is XUWAOHIXUYFFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26OSSi/c1-27-21-17-20(26)18-25(19-21)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,25-26H,17-18H2,1H3.
What are the key properties of 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol?
3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol has a molecular weight of 402.64 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-triphenylsilylcyclohex-3-en-1-ol is sourced from PubChem (CID 10894707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).