methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate

C28H30O3S — CID 18364306

IUPACmethyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate
SMILESCOC(=O)C(CC(C)C)C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O3S/c1-21(2)19-25(27(30)31-3)26(29)20-32-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3
InChIKeyUSROJPLECCOHFW-UHFFFAOYSA-N
MW446.61 g/mol
LogP6.12
Rot. Bonds10

About methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate

methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate (PubChem CID 18364306) has the molecular formula C28H30O3S and a molecular weight of 446.61 g/mol. Its IUPAC name is methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate
PubChem CID18364306
Molecular FormulaC28H30O3S
Molecular Weight446.61 g/mol
Exact Mass446.19
IUPAC Namemethyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate
SMILESCOC(=O)C(CC(C)C)C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O3S/c1-21(2)19-25(27(30)31-3)26(29)20-32-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3
InChIKeyUSROJPLECCOHFW-UHFFFAOYSA-N
XLogP6.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.12
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 2-tritylsulfanylacetate
CID 262768
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
Methyl 3-[(triphenylmethyl)sulfanyl]propanoate
CID 262773
6-Tritylsulfanyl-hexanoic acid
CID 21480969
methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 11694961
methyl (3S)-5-benzylsulfanyl-5-oxo-3-phenylpentanoate
CID 16123500
Butanoic acid, 4-[(triphenylmethyl)thio]-
CID 59035939
Methyl 2-tritylsulfanylpropanoate
CID 72816396
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate
CID 70517292
Methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate
CID 70518354
methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate
CID 70519394
Methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-oxobutanoate
CID 70519396

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate (CID 18364306) is methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate is COC(=O)C(CC(C)C)C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate?
The InChIKey is USROJPLECCOHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3S/c1-21(2)19-25(27(30)31-3)26(29)20-32-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate?
methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate has a molecular weight of 446.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate is sourced from PubChem (CID 18364306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).