S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate

C30H38O2S2Si — CID 134940380

IUPACS-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
SMILESCC[Si](CC)(CC)O[C@H](CCc1ccccc1)[C@@H](CSc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C30H38O2S2Si/c1-4-35(5-2,6-3)32-29(23-22-25-16-10-7-11-17-25)28(24-33-26-18-12-8-13-19-26)30(31)34-27-20-14-9-15-21-27/h7-21,28-29H,4-6,22-24H2,1-3H3/t28-,29-/m1/s1
InChIKeyFVDSHUGMLSRYCT-FQLXRVMXSA-N
MW522.85 g/mol
LogP8.74
Rot. Bonds14

About S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate

S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate (PubChem CID 134940380) has the molecular formula C30H38O2S2Si and a molecular weight of 522.85 g/mol. Its IUPAC name is S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
PubChem CID134940380
Molecular FormulaC30H38O2S2Si
Molecular Weight522.85 g/mol
Exact Mass522.21
IUPAC NameS-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
SMILESCC[Si](CC)(CC)O[C@H](CCc1ccccc1)[C@@H](CSc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C30H38O2S2Si/c1-4-35(5-2,6-3)32-29(23-22-25-16-10-7-11-17-25)28(24-33-26-18-12-8-13-19-26)30(31)34-27-20-14-9-15-21-27/h7-21,28-29H,4-6,22-24H2,1-3H3/t28-,29-/m1/s1
InChIKeyFVDSHUGMLSRYCT-FQLXRVMXSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 58.74
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

2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
2-(3-Phenyl-1-phenylsulfanyl-1-trimethylsilylpropyl)cyclohexan-1-one
CID 11825443
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
CID 16757215
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
CID 23649649
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
5-Methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
CID 134874909
4-Methoxy-3-methyl-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874910
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913
4-Methoxy-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874919
6-Cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
CID 134874957

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate?
The IUPAC name of S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate (CID 134940380) is S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate?
The canonical SMILES for S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate is CC[Si](CC)(CC)O[C@H](CCc1ccccc1)[C@@H](CSc1ccccc1)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate?
The InChIKey is FVDSHUGMLSRYCT-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H38O2S2Si/c1-4-35(5-2,6-3)32-29(23-22-25-16-10-7-11-17-25)28(24-33-26-18-12-8-13-19-26)30(31)34-27-20-14-9-15-21-27/h7-21,28-29H,4-6,22-24H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate?
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate has a molecular weight of 522.85 g/mol, XLogP of 8.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate is sourced from PubChem (CID 134940380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).