methyl 2-tritylsulfanylpropanoate

C23H22O2S — CID 72816396

IUPACmethyl 2-tritylsulfanylpropanoate
SMILESCOC(=O)C(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c1-18(22(24)25-2)26-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyDLEMXYYFKKWSDU-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.27
Rot. Bonds6

About methyl 2-tritylsulfanylpropanoate

methyl 2-tritylsulfanylpropanoate (PubChem CID 72816396) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl 2-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-tritylsulfanylpropanoate
PubChem CID72816396
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-tritylsulfanylpropanoate
SMILESCOC(=O)C(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c1-18(22(24)25-2)26-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyDLEMXYYFKKWSDU-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-tritylsulfanylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[(Triphenylmethyl)sulfanyl]propanoic acid
CID 262767
(R)-methyl 2-amino-3-(tritylthio)propanoate
CID 10429690
S-trityl ethanethioate
CID 248897
Methyl 3-(benzylthio)propionate
CID 220052
2-Benzhydrylsulfanylacetic acid
CID 2077886
Methyl (benzylthio)acetate
CID 562502
2-(Tritylthio)acetic acid
CID 4245306
1,1',1''-[(Ethylsulfanyl)methanetriyl]tribenzene
CID 238259
Methyl 2-tritylsulfanylacetate
CID 262768
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
Methyl 3-[(triphenylmethyl)sulfanyl]propanoate
CID 262773
2-(Tritylsulfanyl)ethanol
CID 279370

Frequently Asked Questions

What is the IUPAC name of methyl 2-tritylsulfanylpropanoate?
The IUPAC name of methyl 2-tritylsulfanylpropanoate (CID 72816396) is methyl 2-tritylsulfanylpropanoate.
What is the SMILES notation for methyl 2-tritylsulfanylpropanoate?
The canonical SMILES for methyl 2-tritylsulfanylpropanoate is COC(=O)C(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-tritylsulfanylpropanoate?
The InChIKey is DLEMXYYFKKWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-18(22(24)25-2)26-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3.
What are the key properties of methyl 2-tritylsulfanylpropanoate?
methyl 2-tritylsulfanylpropanoate has a molecular weight of 362.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tritylsulfanylpropanoate is sourced from PubChem (CID 72816396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).