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

C18H30O3SSi — CID 10089515

IUPACS-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
SMILESCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C18H30O3SSi/c1-7-11-15(19)16(21-23(5,6)18(2,3)4)17(20)22-14-12-9-8-10-13-14/h8-10,12-13,15-16,19H,7,11H2,1-6H3/t15-,16-/m1/s1
InChIKeyHGCXUMHJHJPRLH-HZPDHXFCSA-N
MW354.59 g/mol
LogP4.86
Rot. Bonds7

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

S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate (PubChem CID 10089515) has the molecular formula C18H30O3SSi and a molecular weight of 354.59 g/mol. Its IUPAC name is S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
PubChem CID10089515
Molecular FormulaC18H30O3SSi
Molecular Weight354.59 g/mol
Exact Mass354.17
IUPAC NameS-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
SMILESCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C18H30O3SSi/c1-7-11-15(19)16(21-23(5,6)18(2,3)4)17(20)22-14-12-9-8-10-13-14/h8-10,12-13,15-16,19H,7,11H2,1-6H3/t15-,16-/m1/s1
InChIKeyHGCXUMHJHJPRLH-HZPDHXFCSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 54.86
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 (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 3-[tert-butyl(dimethyl)silyl]oxybutanethioate
CID 13712782
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
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
CID 10067638
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpentanethioate
CID 10360809
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
CID 10474216
(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol
CID 10854525

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
The IUPAC name of S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate (CID 10089515) is S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate.
What is the SMILES notation for S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
The canonical SMILES for S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate is CCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
The InChIKey is HGCXUMHJHJPRLH-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H30O3SSi/c1-7-11-15(19)16(21-23(5,6)18(2,3)4)17(20)22-14-12-9-8-10-13-14/h8-10,12-13,15-16,19H,7,11H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate has a molecular weight of 354.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate is sourced from PubChem (CID 10089515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).