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'}

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Related Compounds

ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate
CID 138975548
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
CID 18350730
tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane
CID 10617531
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate
CID 10716473
ethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxypropanoyloxy]propanoyloxy]propanoate
CID 10177567
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-3-(2-hydroxyphenyl)propanoate
CID 153447732

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).