S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate

C17H28O3SSi — CID 14930974

IUPACS-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
SMILESCCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C17H28O3SSi/c1-7-21-16(19)15(20-22(5,6)17(2,3)4)14(18)13-11-9-8-10-12-13/h8-12,14-15,18H,7H2,1-6H3/t14-,15+/m1/s1
InChIKeyUWFPTJRCIOEFBL-CABCVRRESA-N
MW340.56 g/mol
LogP4.39
Rot. Bonds6

About S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate

S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate (PubChem CID 14930974) has the molecular formula C17H28O3SSi and a molecular weight of 340.56 g/mol. Its IUPAC name is S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
PubChem CID14930974
Molecular FormulaC17H28O3SSi
Molecular Weight340.56 g/mol
Exact Mass340.15
IUPAC NameS-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
SMILESCCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C17H28O3SSi/c1-7-21-16(19)15(20-22(5,6)17(2,3)4)14(18)13-11-9-8-10-12-13/h8-12,14-15,18H,7H2,1-6H3/t14-,15+/m1/s1
InChIKeyUWFPTJRCIOEFBL-CABCVRRESA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-butyl 2-hydroxy-2-phenylethanethioate
CID 315102
S-ethyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 9877751
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-phenylpentan-3-one
CID 10638570
S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11608270
S-ethyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12110933
S-tert-butyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 12236371
S-tert-butyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501845
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-phenylbutan-2-one
CID 101075438
S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate
CID 10399322
S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
CID 11276468
S-(tert-butyl) hydroxy(phenyl)ethanethioate
CID 24976471
S-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate
CID 88299092

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
The IUPAC name of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate (CID 14930974) is S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
The canonical SMILES for S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate is CCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)c1ccccc1.
What is the InChIKey of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
The InChIKey is UWFPTJRCIOEFBL-CABCVRRESA-N. The full InChI is InChI=1S/C17H28O3SSi/c1-7-21-16(19)15(20-22(5,6)17(2,3)4)14(18)13-11-9-8-10-12-13/h8-12,14-15,18H,7H2,1-6H3/t14-,15+/m1/s1.
What are the key properties of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate has a molecular weight of 340.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate is sourced from PubChem (CID 14930974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).