3-tritylsulfanylpropan-1-ol

C22H22OS — CID 15217100

IUPAC3-tritylsulfanylpropan-1-ol
SMILESOCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22OS/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,23H,10,17-18H2
InChIKeyWQUNMUWGAZALQU-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.09
Rot. Bonds7

About 3-tritylsulfanylpropan-1-ol

3-tritylsulfanylpropan-1-ol (PubChem CID 15217100) has the molecular formula C22H22OS and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-tritylsulfanylpropan-1-ol.

Molecular Properties

Compound Name3-tritylsulfanylpropan-1-ol
PubChem CID15217100
Molecular FormulaC22H22OS
Molecular Weight334.48 g/mol
Exact Mass334.14
IUPAC Name3-tritylsulfanylpropan-1-ol
SMILESOCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22OS/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,23H,10,17-18H2
InChIKeyWQUNMUWGAZALQU-UHFFFAOYSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tritylsulfanylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tritylsulfanylpropan-1-ol?
The IUPAC name of 3-tritylsulfanylpropan-1-ol (CID 15217100) is 3-tritylsulfanylpropan-1-ol.
What is the SMILES notation for 3-tritylsulfanylpropan-1-ol?
The canonical SMILES for 3-tritylsulfanylpropan-1-ol is OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-tritylsulfanylpropan-1-ol?
The InChIKey is WQUNMUWGAZALQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22OS/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,23H,10,17-18H2.
What are the key properties of 3-tritylsulfanylpropan-1-ol?
3-tritylsulfanylpropan-1-ol has a molecular weight of 334.48 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tritylsulfanylpropan-1-ol is sourced from PubChem (CID 15217100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).