[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane

C27H39NO3SSi — CID 10814766

IUPAC[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
SMILESCc1ccc([S@@](=O)CC2=N[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C27H39NO3SSi/c1-19(2)33(20(3)4,21(5)6)30-17-25-27(23-11-9-8-10-12-23)31-26(28-25)18-32(29)24-15-13-22(7)14-16-24/h8-16,19-21,25,27H,17-18H2,1-7H3/t25-,27-,32-/m0/s1
InChIKeyDFHYBQHLMQVBLF-AMIUEWMLSA-N
MW485.77 g/mol
LogP6.83
Rot. Bonds10

About [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane

[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 10814766) has the molecular formula C27H39NO3SSi and a molecular weight of 485.77 g/mol. Its IUPAC name is [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
PubChem CID10814766
Molecular FormulaC27H39NO3SSi
Molecular Weight485.77 g/mol
Exact Mass485.24
IUPAC Name[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
SMILESCc1ccc([S@@](=O)CC2=N[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C27H39NO3SSi/c1-19(2)33(20(3)4,21(5)6)30-17-25-27(23-11-9-8-10-12-23)31-26(28-25)18-32(29)24-15-13-22(7)14-16-24/h8-16,19-21,25,27H,17-18H2,1-7H3/t25-,27-,32-/m0/s1
InChIKeyDFHYBQHLMQVBLF-AMIUEWMLSA-N
XLogP6.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57102553
(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 57291787
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57305742
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
5-(4-Fluorophenyl)-2-methyl-4-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 141819252
N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
CID 163651964
N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine
CID 163718501
(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 11470738

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane (CID 10814766) is [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane is Cc1ccc([S@@](=O)CC2=N[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is DFHYBQHLMQVBLF-AMIUEWMLSA-N. The full InChI is InChI=1S/C27H39NO3SSi/c1-19(2)33(20(3)4,21(5)6)30-17-25-27(23-11-9-8-10-12-23)31-26(28-25)18-32(29)24-15-13-22(7)14-16-24/h8-16,19-21,25,27H,17-18H2,1-7H3/t25-,27-,32-/m0/s1.
What are the key properties of [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 485.77 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 10814766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).