(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol

C25H36O2S2Si — CID 135068615

IUPAC(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
SMILESCc1ccc([C@H](CC2(C[C@H](O)c3ccc(C)cc3)SCCCS2)O[Si](C)(C)C)cc1
InChIInChI=1S/C25H36O2S2Si/c1-19-7-11-21(12-8-19)23(26)17-25(28-15-6-16-29-25)18-24(27-30(3,4)5)22-13-9-20(2)10-14-22/h7-14,23-24,26H,6,15-18H2,1-5H3/t23-,24-/m0/s1
InChIKeyIPOHJYFQGBQEPR-ZEQRLZLVSA-N
MW460.78 g/mol
LogP7.28
Rot. Bonds8

About (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol

(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol (PubChem CID 135068615) has the molecular formula C25H36O2S2Si and a molecular weight of 460.78 g/mol. Its IUPAC name is (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
PubChem CID135068615
Molecular FormulaC25H36O2S2Si
Molecular Weight460.78 g/mol
Exact Mass460.19
IUPAC Name(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
SMILESCc1ccc([C@H](CC2(C[C@H](O)c3ccc(C)cc3)SCCCS2)O[Si](C)(C)C)cc1
InChIInChI=1S/C25H36O2S2Si/c1-19-7-11-21(12-8-19)23(26)17-25(28-15-6-16-29-25)18-24(27-30(3,4)5)22-13-9-20(2)10-14-22/h7-14,23-24,26H,6,15-18H2,1-5H3/t23-,24-/m0/s1
InChIKeyIPOHJYFQGBQEPR-ZEQRLZLVSA-N
XLogP7.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Fluorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
CID 134878222
(1R,2S)-2-tert-butylsulfanyl-1,3-diphenylpropan-1-ol
CID 15257346
(3,5-Difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol
CID 135219504
Phenyl-(6-phenyl-2,3-dihydro-1,4-dithiin-5-yl)methanol
CID 10266827
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
(1S)-2-[2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 11132156
Phenyl-(2-phenyl-1,3-dithian-2-yl)methanol
CID 11536778
1-Phenyl-2-(2-trimethylsilyl-1,3-dithian-2-yl)ethanol
CID 14508433
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 25135555
(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
CID 59053274
(S)-[(1S,2R,3S)-2-(2-ethyl-1,3-dithian-2-yl)-3-phenylcyclopropyl]-phenylmethanol
CID 101765823
[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 102505083

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
The IUPAC name of (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol (CID 135068615) is (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
The canonical SMILES for (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol is Cc1ccc([C@H](CC2(C[C@H](O)c3ccc(C)cc3)SCCCS2)O[Si](C)(C)C)cc1.
What is the InChIKey of (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
The InChIKey is IPOHJYFQGBQEPR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H36O2S2Si/c1-19-7-11-21(12-8-19)23(26)17-25(28-15-6-16-29-25)18-24(27-30(3,4)5)22-13-9-20(2)10-14-22/h7-14,23-24,26H,6,15-18H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol has a molecular weight of 460.78 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol is sourced from PubChem (CID 135068615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).