3,3-dimethoxy-1-tritylsulfanylpropan-1-ol

C24H26O3S — CID 67628442

IUPAC3,3-dimethoxy-1-tritylsulfanylpropan-1-ol
SMILESCOC(CC(O)SC(c1ccccc1)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C24H26O3S/c1-26-23(27-2)18-22(25)28-24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-23,25H,18H2,1-2H3
InChIKeyFUPMGYLLVYVDKL-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.04
Rot. Bonds9

About 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol

3,3-dimethoxy-1-tritylsulfanylpropan-1-ol (PubChem CID 67628442) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol.

Molecular Properties

Compound Name3,3-dimethoxy-1-tritylsulfanylpropan-1-ol
PubChem CID67628442
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name3,3-dimethoxy-1-tritylsulfanylpropan-1-ol
SMILESCOC(CC(O)SC(c1ccccc1)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C24H26O3S/c1-26-23(27-2)18-22(25)28-24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-23,25H,18H2,1-2H3
InChIKeyFUPMGYLLVYVDKL-UHFFFAOYSA-N
XLogP5.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol?
The IUPAC name of 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol (CID 67628442) is 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol.
What is the SMILES notation for 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol?
The canonical SMILES for 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol is COC(CC(O)SC(c1ccccc1)(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol?
The InChIKey is FUPMGYLLVYVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-26-23(27-2)18-22(25)28-24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-23,25H,18H2,1-2H3.
What are the key properties of 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol?
3,3-dimethoxy-1-tritylsulfanylpropan-1-ol has a molecular weight of 394.54 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-tritylsulfanylpropan-1-ol is sourced from PubChem (CID 67628442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).