tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane

C29H35NO2SSi — CID 10696399

IUPACtert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
SMILESCc1ccc(Sc2ccccc2C2=N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C29H35NO2SSi/c1-21-16-18-23(19-17-21)33-26-15-11-10-14-24(26)28-30-25(20-31-34(5,6)29(2,3)4)27(32-28)22-12-8-7-9-13-22/h7-19,25,27H,20H2,1-6H3/t25-,27-/m0/s1
InChIKeyIEJBYLLLVWFCLV-BDYUSTAISA-N
MW489.76 g/mol
LogP8.05
Rot. Bonds7

About tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane

tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane (PubChem CID 10696399) has the molecular formula C29H35NO2SSi and a molecular weight of 489.76 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
PubChem CID10696399
Molecular FormulaC29H35NO2SSi
Molecular Weight489.76 g/mol
Exact Mass489.22
IUPAC Nametert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
SMILESCc1ccc(Sc2ccccc2C2=N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C29H35NO2SSi/c1-21-16-18-23(19-17-21)33-26-15-11-10-14-24(26)28-30-25(20-31-34(5,6)29(2,3)4)27(32-28)22-12-8-7-9-13-22/h7-19,25,27H,20H2,1-6H3/t25-,27-/m0/s1
InChIKeyIEJBYLLLVWFCLV-BDYUSTAISA-N
XLogP8.05
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.76
LogP ≤ 58.05
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

(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 134959829
(S)-4-Phenyl-2-(2-((S)-p-tolylsulfinyl)phenyl)-4,5-dihydrooxazole
CID 138550917
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
tert-butyl-dimethyl-[[(4S,5S)-5-phenyl-2-(2-phenylselanylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
CID 12126139
(4S,5S)-2,4-diphenyl-5-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 132558214
(4S,5R)-2,4-diphenyl-5-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 135025928
4-Methoxymethyl-5-phenyl-2-(1-phenylthio-ethyl)-4,5-dihydro-oxazole
CID 586174
[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 10614106
[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 10714517
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11162788

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane (CID 10696399) is tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane is Cc1ccc(Sc2ccccc2C2=N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
The InChIKey is IEJBYLLLVWFCLV-BDYUSTAISA-N. The full InChI is InChI=1S/C29H35NO2SSi/c1-21-16-18-23(19-17-21)33-26-15-11-10-14-24(26)28-30-25(20-31-34(5,6)29(2,3)4)27(32-28)22-12-8-7-9-13-22/h7-19,25,27H,20H2,1-6H3/t25-,27-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane has a molecular weight of 489.76 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane is sourced from PubChem (CID 10696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).