S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate

C19H32O3SSi — CID 10067638

IUPACS-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
SMILESCC(C)(C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C19H32O3SSi/c1-18(2,3)16(20)15(22-24(7,8)19(4,5)6)17(21)23-14-12-10-9-11-13-14/h9-13,15-16,20H,1-8H3/t15-,16-/m0/s1
InChIKeyFAOGLQKABCKPCF-HOTGVXAUSA-N
MW368.62 g/mol
LogP5.10
Rot. Bonds5

About S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate

S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate (PubChem CID 10067638) has the molecular formula C19H32O3SSi and a molecular weight of 368.62 g/mol. Its IUPAC name is S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
PubChem CID10067638
Molecular FormulaC19H32O3SSi
Molecular Weight368.62 g/mol
Exact Mass368.18
IUPAC NameS-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
SMILESCC(C)(C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C19H32O3SSi/c1-18(2,3)16(20)15(22-24(7,8)19(4,5)6)17(21)23-14-12-10-9-11-13-14/h9-13,15-16,20H,1-8H3/t15-,16-/m0/s1
InChIKeyFAOGLQKABCKPCF-HOTGVXAUSA-N
XLogP5.10
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 ≤ 55.10
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

(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-2-phenylsulfanylheptan-3-one
CID 21577960
S-phenyl 3-hydroxy-4,4-dimethylpentanethioate
CID 86239541
S-phenyl (2R,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate
CID 134970336
S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate
CID 134970348
S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate
CID 173402144
S-phenyl (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
CID 9975329
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 9998292
S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
CID 10020927
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpentanethioate
CID 10021053
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal
CID 10023458
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal
CID 10023459
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 10089515

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate?
The IUPAC name of S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate (CID 10067638) is S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate?
The canonical SMILES for S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate is CC(C)(C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate?
The InChIKey is FAOGLQKABCKPCF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H32O3SSi/c1-18(2,3)16(20)15(22-24(7,8)19(4,5)6)17(21)23-14-12-10-9-11-13-14/h9-13,15-16,20H,1-8H3/t15-,16-/m0/s1.
What are the key properties of S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate?
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate has a molecular weight of 368.62 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate is sourced from PubChem (CID 10067638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).