ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate

C17H28O3SSi — CID 134937106

IUPACethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)Sc1ccc(C)cc1
InChIInChI=1S/C17H28O3SSi/c1-8-19-15(18)16(20-22(6,7)17(3,4)5)21-14-11-9-13(2)10-12-14/h9-12,16H,8H2,1-7H3/t16-/m0/s1
InChIKeyBGYLFHHGVCKYEA-INIZCTEOSA-N
MW340.56 g/mol
LogP5.00
Rot. Bonds6

About ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate

ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate (PubChem CID 134937106) has the molecular formula C17H28O3SSi and a molecular weight of 340.56 g/mol. Its IUPAC name is ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
PubChem CID134937106
Molecular FormulaC17H28O3SSi
Molecular Weight340.56 g/mol
Exact Mass340.15
IUPAC Nameethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)Sc1ccc(C)cc1
InChIInChI=1S/C17H28O3SSi/c1-8-19-15(18)16(20-22(6,7)17(3,4)5)21-14-11-9-13(2)10-12-14/h9-12,16H,8H2,1-7H3/t16-/m0/s1
InChIKeyBGYLFHHGVCKYEA-INIZCTEOSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate (CID 134937106) is ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate is CCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)Sc1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is BGYLFHHGVCKYEA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28O3SSi/c1-8-19-15(18)16(20-22(6,7)17(3,4)5)21-14-11-9-13(2)10-12-14/h9-12,16H,8H2,1-7H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate?
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 340.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 134937106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).