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

C19H32O3SSi — CID 134904593

IUPACS-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
SMILESCC(C)(C)SC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C19H32O3SSi/c1-18(2,3)23-17(21)16(22-24(7,8)19(4,5)6)15(20)14-12-10-9-11-13-14/h9-13,15-16,20H,1-8H3/t15-,16-/m0/s1
InChIKeyXKVRVQCPCKFOEJ-HOTGVXAUSA-N
MW368.62 g/mol
LogP5.17
Rot. Bonds5

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

S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate (PubChem CID 134904593) has the molecular formula C19H32O3SSi and a molecular weight of 368.62 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
PubChem CID134904593
Molecular FormulaC19H32O3SSi
Molecular Weight368.62 g/mol
Exact Mass368.18
IUPAC NameS-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
SMILESCC(C)(C)SC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C19H32O3SSi/c1-18(2,3)23-17(21)16(22-24(7,8)19(4,5)6)15(20)14-12-10-9-11-13-14/h9-13,15-16,20H,1-8H3/t15-,16-/m0/s1
InChIKeyXKVRVQCPCKFOEJ-HOTGVXAUSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.62
LogP ≤ 55.17
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
2,2-Difluoro-3-hydroxy-3-phenylthiopropionic acid S-tert-butyl ester
CID 10588386
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-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
CID 11276468
S-(tert-butyl) hydroxy(phenyl)ethanethioate
CID 24976471
S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10250545

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate (CID 134904593) is S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate is CC(C)(C)SC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1ccccc1.
What is the InChIKey of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
The InChIKey is XKVRVQCPCKFOEJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H32O3SSi/c1-18(2,3)23-17(21)16(22-24(7,8)19(4,5)6)15(20)14-12-10-9-11-13-14/h9-13,15-16,20H,1-8H3/t15-,16-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate?
S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate has a molecular weight of 368.62 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate is sourced from PubChem (CID 134904593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).