S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate

C20H32O3SSi — CID 102065423

IUPACS-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate
SMILESC[C@H](OCc1ccccc1)[C@@H](CC(=O)SC(C)(C)C)O[Si]1(C)CCC1
InChIInChI=1S/C20H32O3SSi/c1-16(22-15-17-10-7-6-8-11-17)18(23-25(5)12-9-13-25)14-19(21)24-20(2,3)4/h6-8,10-11,16,18H,9,12-15H2,1-5H3/t16-,18+/m0/s1
InChIKeyRCLYKBYPJJVVSN-FUHWJXTLSA-N
MW380.63 g/mol
LogP5.40
Rot. Bonds8

About S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate

S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate (PubChem CID 102065423) has the molecular formula C20H32O3SSi and a molecular weight of 380.63 g/mol. Its IUPAC name is S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate
PubChem CID102065423
Molecular FormulaC20H32O3SSi
Molecular Weight380.63 g/mol
Exact Mass380.18
IUPAC NameS-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate
SMILESC[C@H](OCc1ccccc1)[C@@H](CC(=O)SC(C)(C)C)O[Si]1(C)CCC1
InChIInChI=1S/C20H32O3SSi/c1-16(22-15-17-10-7-6-8-11-17)18(23-25(5)12-9-13-25)14-19(21)24-20(2,3)4/h6-8,10-11,16,18H,9,12-15H2,1-5H3/t16-,18+/m0/s1
InChIKeyRCLYKBYPJJVVSN-FUHWJXTLSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 55.40
H-Bond Donors ≤ 50
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-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate
CID 10792419
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate?
The IUPAC name of S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate (CID 102065423) is S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate.
What is the SMILES notation for S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate?
The canonical SMILES for S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate is C[C@H](OCc1ccccc1)[C@@H](CC(=O)SC(C)(C)C)O[Si]1(C)CCC1.
What is the InChIKey of S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate?
The InChIKey is RCLYKBYPJJVVSN-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H32O3SSi/c1-16(22-15-17-10-7-6-8-11-17)18(23-25(5)12-9-13-25)14-19(21)24-20(2,3)4/h6-8,10-11,16,18H,9,12-15H2,1-5H3/t16-,18+/m0/s1.
What are the key properties of S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate?
S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate has a molecular weight of 380.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate is sourced from PubChem (CID 102065423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).