tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane

C28H47NO2SSi — CID 10601119

IUPACtert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
SMILESCc1ccc(S(=O)(CC2=CC[C@H]3C[C@@H]2C3(C)C)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H47NO2SSi/c1-20(2)26(18-31-33(9,10)27(4,5)6)29-32(30,24-15-11-21(3)12-16-24)19-22-13-14-23-17-25(22)28(23,7)8/h11-13,15-16,20,23,25-26H,14,17-19H2,1-10H3/t23-,25-,26-,32?/m0/s1
InChIKeyOTLMPWBBZFYEKM-JKSCHVHDSA-N
MW489.84 g/mol
LogP7.86
Rot. Bonds8

About tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane

tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (PubChem CID 10601119) has the molecular formula C28H47NO2SSi and a molecular weight of 489.84 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
PubChem CID10601119
Molecular FormulaC28H47NO2SSi
Molecular Weight489.84 g/mol
Exact Mass489.31
IUPAC Nametert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
SMILESCc1ccc(S(=O)(CC2=CC[C@H]3C[C@@H]2C3(C)C)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H47NO2SSi/c1-20(2)26(18-31-33(9,10)27(4,5)6)29-32(30,24-15-11-21(3)12-16-24)19-22-13-14-23-17-25(22)28(23,7)8/h11-13,15-16,20,23,25-26H,14,17-19H2,1-10H3/t23-,25-,26-,32?/m0/s1
InChIKeyOTLMPWBBZFYEKM-JKSCHVHDSA-N
XLogP7.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (CID 10601119) is tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is Cc1ccc(S(=O)(CC2=CC[C@H]3C[C@@H]2C3(C)C)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
The InChIKey is OTLMPWBBZFYEKM-JKSCHVHDSA-N. The full InChI is InChI=1S/C28H47NO2SSi/c1-20(2)26(18-31-33(9,10)27(4,5)6)29-32(30,24-15-11-21(3)12-16-24)19-22-13-14-23-17-25(22)28(23,7)8/h11-13,15-16,20,23,25-26H,14,17-19H2,1-10H3/t23-,25-,26-,32?/m0/s1.
What are the key properties of tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane has a molecular weight of 489.84 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 10601119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).