methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate

C23H32O2SSi — CID 10453645

IUPACmethyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate
SMILESCOC(=O)[C@](C)(Sc1ccccc1)[C@@H](CC(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H32O2SSi/c1-18(2)17-21(27(5,6)20-15-11-8-12-16-20)23(3,22(24)25-4)26-19-13-9-7-10-14-19/h7-16,18,21H,17H2,1-6H3/t21-,23-/m1/s1
InChIKeyUDQIFFSHYDZLFT-FYYLOGMGSA-N
MW400.66 g/mol
LogP5.74
Rot. Bonds8

About methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate

methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate (PubChem CID 10453645) has the molecular formula C23H32O2SSi and a molecular weight of 400.66 g/mol. Its IUPAC name is methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate
PubChem CID10453645
Molecular FormulaC23H32O2SSi
Molecular Weight400.66 g/mol
Exact Mass400.19
IUPAC Namemethyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate
SMILESCOC(=O)[C@](C)(Sc1ccccc1)[C@@H](CC(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H32O2SSi/c1-18(2)17-21(27(5,6)20-15-11-8-12-16-20)23(3,22(24)25-4)26-19-13-9-7-10-14-19/h7-16,18,21H,17H2,1-6H3/t21-,23-/m1/s1
InChIKeyUDQIFFSHYDZLFT-FYYLOGMGSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
Ethyl 2-[2,2-bis(phenylsulfanyl)propyl]pent-4-enoate
CID 13843907
methyl 2-[(1R,6S)-6-(2-oxo-2-phenylsulfanylethyl)cyclohex-3-en-1-yl]acetate
CID 13845802
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal
CID 10044697
Methyl 5-methyl-2-(phenylsulfanyl)hexanoate
CID 71391857
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 90367073
Methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate
CID 164996887
trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-lambda4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
CID 166674255
methyl (2S,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate
CID 9976718
methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate
CID 10247851

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate?
The IUPAC name of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate (CID 10453645) is methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate.
What is the SMILES notation for methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate?
The canonical SMILES for methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate is COC(=O)[C@](C)(Sc1ccccc1)[C@@H](CC(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate?
The InChIKey is UDQIFFSHYDZLFT-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H32O2SSi/c1-18(2)17-21(27(5,6)20-15-11-8-12-16-20)23(3,22(24)25-4)26-19-13-9-7-10-14-19/h7-16,18,21H,17H2,1-6H3/t21-,23-/m1/s1.
What are the key properties of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate?
methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate has a molecular weight of 400.66 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate is sourced from PubChem (CID 10453645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).