[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane

C19H33NO2SSi — CID 10904670

IUPAC[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane
SMILESC/C=C/CS(=O)(=N[C@H](CO[Si](C)(C)C)C(C)C)c1ccc(C)cc1
InChIInChI=1S/C19H33NO2SSi/c1-8-9-14-23(21,18-12-10-17(4)11-13-18)20-19(16(2)3)15-22-24(5,6)7/h8-13,16,19H,14-15H2,1-7H3/b9-8+/t19-,23?/m1/s1
InChIKeyCIXDBNMCRYZICQ-JDQMVQFGSA-N
MW367.63 g/mol
LogP5.27
Rot. Bonds8

About [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane

[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane (PubChem CID 10904670) has the molecular formula C19H33NO2SSi and a molecular weight of 367.63 g/mol. Its IUPAC name is [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane.

Molecular Properties

Compound Name[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane
PubChem CID10904670
Molecular FormulaC19H33NO2SSi
Molecular Weight367.63 g/mol
Exact Mass367.20
IUPAC Name[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane
SMILESC/C=C/CS(=O)(=N[C@H](CO[Si](C)(C)C)C(C)C)c1ccc(C)cc1
InChIInChI=1S/C19H33NO2SSi/c1-8-9-14-23(21,18-12-10-17(4)11-13-18)20-19(16(2)3)15-22-24(5,6)7/h8-13,16,19H,14-15H2,1-7H3/b9-8+/t19-,23?/m1/s1
InChIKeyCIXDBNMCRYZICQ-JDQMVQFGSA-N
XLogP5.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.63
LogP ≤ 55.27
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 [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane?
The IUPAC name of [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane (CID 10904670) is [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane.
What is the SMILES notation for [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane?
The canonical SMILES for [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane is C/C=C/CS(=O)(=N[C@H](CO[Si](C)(C)C)C(C)C)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane?
The InChIKey is CIXDBNMCRYZICQ-JDQMVQFGSA-N. The full InChI is InChI=1S/C19H33NO2SSi/c1-8-9-14-23(21,18-12-10-17(4)11-13-18)20-19(16(2)3)15-22-24(5,6)7/h8-13,16,19H,14-15H2,1-7H3/b9-8+/t19-,23?/m1/s1.
What are the key properties of [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane?
[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane has a molecular weight of 367.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane is sourced from PubChem (CID 10904670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).