S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate

C25H44O2SSi — CID 134930458

IUPACS-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
SMILESCC(C)[Si](O[C@@H](CC(=O)SC(C)(C)C)[C@H](C)Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H44O2SSi/c1-18(2)29(19(3)4,20(5)6)27-23(17-24(26)28-25(8,9)10)21(7)16-22-14-12-11-13-15-22/h11-15,18-21,23H,16-17H2,1-10H3/t21-,23+/m1/s1
InChIKeyMGFLLDISVSSABO-GGAORHGYSA-N
MW436.78 g/mol
LogP7.87
Rot. Bonds10

About S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate

S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate (PubChem CID 134930458) has the molecular formula C25H44O2SSi and a molecular weight of 436.78 g/mol. Its IUPAC name is S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
PubChem CID134930458
Molecular FormulaC25H44O2SSi
Molecular Weight436.78 g/mol
Exact Mass436.28
IUPAC NameS-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
SMILESCC(C)[Si](O[C@@H](CC(=O)SC(C)(C)C)[C@H](C)Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H44O2SSi/c1-18(2)29(19(3)4,20(5)6)27-23(17-24(26)28-25(8,9)10)21(7)16-22-14-12-11-13-15-22/h11-15,18-21,23H,16-17H2,1-10H3/t21-,23+/m1/s1
InChIKeyMGFLLDISVSSABO-GGAORHGYSA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.78
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(tert-Butyldimethylsilyloxy)-2-benzylpropanal
CID 10850249
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate
CID 11763268
propan-2-yl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanoate
CID 58567270
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
2-Benzyl-3-triethylsilyloxypropanal
CID 10967868
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanal
CID 11012234
S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 12501851
S-tert-butyl (3R)-3-hydroxy-5-phenylpentanethioate
CID 14293173
3-[2,3-Dimethylbutan-2-yl(dimethyl)silyl]oxy-1-phenyloctan-1-one
CID 15142242
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexan-2-one
CID 15263835
(5S,6R)-6-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cyclohept-3-en-1-one
CID 16107329

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate?
The IUPAC name of S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate (CID 134930458) is S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate.
What is the SMILES notation for S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate?
The canonical SMILES for S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate is CC(C)[Si](O[C@@H](CC(=O)SC(C)(C)C)[C@H](C)Cc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate?
The InChIKey is MGFLLDISVSSABO-GGAORHGYSA-N. The full InChI is InChI=1S/C25H44O2SSi/c1-18(2)29(19(3)4,20(5)6)27-23(17-24(26)28-25(8,9)10)21(7)16-22-14-12-11-13-15-22/h11-15,18-21,23H,16-17H2,1-10H3/t21-,23+/m1/s1.
What are the key properties of S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate?
S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate has a molecular weight of 436.78 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate is sourced from PubChem (CID 134930458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).