methyl 3,3,3-triphenyl-2-sulfanylpropanoate

C22H20O2S — CID 54400813

IUPACmethyl 3,3,3-triphenyl-2-sulfanylpropanoate
SMILESCOC(=O)C(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S/c1-24-21(23)20(25)22(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,25H,1H3
InChIKeyVNHMWUSDLYBCHG-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.49
Rot. Bonds5

About methyl 3,3,3-triphenyl-2-sulfanylpropanoate

methyl 3,3,3-triphenyl-2-sulfanylpropanoate (PubChem CID 54400813) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 3,3,3-triphenyl-2-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-triphenyl-2-sulfanylpropanoate
PubChem CID54400813
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Namemethyl 3,3,3-triphenyl-2-sulfanylpropanoate
SMILESCOC(=O)C(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S/c1-24-21(23)20(25)22(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,25H,1H3
InChIKeyVNHMWUSDLYBCHG-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
CID 70277013
(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid
CID 57196797
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
methyl 2-hydroxy-3-phenoxy-3-phenylbutanoate
CID 15766824
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
N-methoxy-2,2,2-triphenylacetamide
CID 175153772

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-triphenyl-2-sulfanylpropanoate?
The IUPAC name of methyl 3,3,3-triphenyl-2-sulfanylpropanoate (CID 54400813) is methyl 3,3,3-triphenyl-2-sulfanylpropanoate.
What is the SMILES notation for methyl 3,3,3-triphenyl-2-sulfanylpropanoate?
The canonical SMILES for methyl 3,3,3-triphenyl-2-sulfanylpropanoate is COC(=O)C(S)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3,3,3-triphenyl-2-sulfanylpropanoate?
The InChIKey is VNHMWUSDLYBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-24-21(23)20(25)22(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,25H,1H3.
What are the key properties of methyl 3,3,3-triphenyl-2-sulfanylpropanoate?
methyl 3,3,3-triphenyl-2-sulfanylpropanoate has a molecular weight of 348.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-triphenyl-2-sulfanylpropanoate is sourced from PubChem (CID 54400813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).