methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate

C33H32O3S — CID 18364261

IUPACmethyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate
SMILESCOC(=O)C(CCCc1ccccc1)C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O3S/c1-36-32(35)30(24-14-17-26-15-6-2-7-16-26)31(34)25-37-33(27-18-8-3-9-19-27,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,15-16,18-23,30H,14,17,24-25H2,1H3
InChIKeyAUBBQRYWDOJEBD-UHFFFAOYSA-N
MW508.68 g/mol
LogP7.09
Rot. Bonds12

About methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate

methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate (PubChem CID 18364261) has the molecular formula C33H32O3S and a molecular weight of 508.68 g/mol. Its IUPAC name is methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate
PubChem CID18364261
Molecular FormulaC33H32O3S
Molecular Weight508.68 g/mol
Exact Mass508.21
IUPAC Namemethyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate
SMILESCOC(=O)C(CCCc1ccccc1)C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O3S/c1-36-32(35)30(24-14-17-26-15-6-2-7-16-26)31(34)25-37-33(27-18-8-3-9-19-27,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,15-16,18-23,30H,14,17,24-25H2,1H3
InChIKeyAUBBQRYWDOJEBD-UHFFFAOYSA-N
XLogP7.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-5-benzylsulfanyl-5-oxo-3-phenylpentanoate
CID 16123500
ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122708
diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15177784
methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate
CID 146167800
ethyl (1S)-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate
CID 166445114
ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate
CID 166445115
Methyl 3-(benzylthio)-2,3-diphenylpropanoate
CID 288465
5-O-Methyl 1,3,4-tetrakis(p-tolyl)-7-thiabicyclo[2.2.1]hept-en-5-carb oxylate S-oxide
CID 24205269
methyl 2-methyl-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate
CID 10087633
methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate
CID 10244892
Methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate
CID 10336389
Methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate
CID 10346917

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate?
The IUPAC name of methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate (CID 18364261) is methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate.
What is the SMILES notation for methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate?
The canonical SMILES for methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate is COC(=O)C(CCCc1ccccc1)C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate?
The InChIKey is AUBBQRYWDOJEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O3S/c1-36-32(35)30(24-14-17-26-15-6-2-7-16-26)31(34)25-37-33(27-18-8-3-9-19-27,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,15-16,18-23,30H,14,17,24-25H2,1H3.
What are the key properties of methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate?
methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate has a molecular weight of 508.68 g/mol, XLogP of 7.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate is sourced from PubChem (CID 18364261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).