1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol

C38H38O3S — CID 156534471

IUPAC1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol
SMILESCSCC(O)COc1ccc(C(C)(C)c2ccc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H38O3S/c1-37(2,29-19-23-35(24-20-29)40-27-34(39)28-42-3)30-21-25-36(26-22-30)41-38(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26,34,39H,27-28H2,1-3H3
InChIKeyOVYTZBCXMIBGEZ-UHFFFAOYSA-N
MW574.79 g/mol
LogP8.49
Rot. Bonds12

About 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol

1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol (PubChem CID 156534471) has the molecular formula C38H38O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol
PubChem CID156534471
Molecular FormulaC38H38O3S
Molecular Weight574.79 g/mol
Exact Mass574.25
IUPAC Name1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol
SMILESCSCC(O)COc1ccc(C(C)(C)c2ccc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H38O3S/c1-37(2,29-19-23-35(24-20-29)40-27-34(39)28-42-3)30-21-25-36(26-22-30)41-38(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26,34,39H,27-28H2,1-3H3
InChIKeyOVYTZBCXMIBGEZ-UHFFFAOYSA-N
XLogP8.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2S)-1-amino-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 9159184
(2R)-2-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 153368265
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
CID 139915038
1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134419560
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2089097
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol (CID 156534471) is 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol is CSCC(O)COc1ccc(C(C)(C)c2ccc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is OVYTZBCXMIBGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O3S/c1-37(2,29-19-23-35(24-20-29)40-27-34(39)28-42-3)30-21-25-36(26-22-30)41-38(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26,34,39H,27-28H2,1-3H3.
What are the key properties of 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 574.79 g/mol, XLogP of 8.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 156534471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).