(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium

C13H21NO3SSi — CID 171661696

IUPAC(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium
SMILESCc1ccc([S+]([O-])NC(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C13H21NO3SSi/c1-11-5-7-12(8-6-11)18(16)14-13(15)17-9-10-19(2,3)4/h5-8H,9-10H2,1-4H3,(H,14,15)
InChIKeySOIYCIZKANNGIL-UHFFFAOYSA-N
MW299.47 g/mol
LogP3.08
Rot. Bonds5

About (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium

(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium (PubChem CID 171661696) has the molecular formula C13H21NO3SSi and a molecular weight of 299.47 g/mol. Its IUPAC name is (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium.

Molecular Properties

Compound Name(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium
PubChem CID171661696
Molecular FormulaC13H21NO3SSi
Molecular Weight299.47 g/mol
Exact Mass299.10
IUPAC Name(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium
SMILESCc1ccc([S+]([O-])NC(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C13H21NO3SSi/c1-11-5-7-12(8-6-11)18(16)14-13(15)17-9-10-19(2,3)4/h5-8H,9-10H2,1-4H3,(H,14,15)
InChIKeySOIYCIZKANNGIL-UHFFFAOYSA-N
XLogP3.08
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate
CID 21090421
2-trimethylsilylethyl (4-methylphenyl)sulfonylformate
CID 175391313
[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azaniumylideneazanide
CID 140747628
2-trimethylsilylethyl N-(methoxymethyl)carbamate
CID 155582903
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
4-O-methyl 1-O-(2-trimethylsilylethyl) 2-oxobutanedioate
CID 20612433
2-trimethylsilylethyl N-(3-amino-3-oxo-2-phenylpropyl)carbamate
CID 174027277
2-trimethylsilylethyl N-(3-fluorophenyl)carbamate
CID 68758194
(2S)-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid
CID 156620019
2-trimethylsilylethyl N-butylcarbamate
CID 102394632
2-trimethylsilylethyl N-[(1S)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15421860
2-hydroxyethyl N-[(1R)-1-(4-methylphenyl)ethyl]carbamate
CID 81357175

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium?
The IUPAC name of (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium (CID 171661696) is (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium.
What is the SMILES notation for (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium?
The canonical SMILES for (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium is Cc1ccc([S+]([O-])NC(=O)OCC[Si](C)(C)C)cc1.
What is the InChIKey of (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium?
The InChIKey is SOIYCIZKANNGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3SSi/c1-11-5-7-12(8-6-11)18(16)14-13(15)17-9-10-19(2,3)4/h5-8H,9-10H2,1-4H3,(H,14,15).
What are the key properties of (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium?
(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium has a molecular weight of 299.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium is sourced from PubChem (CID 171661696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).