methyl 2-(2-tritylsulfanylacetyl)nonanoate

C31H36O3S — CID 18364267

IUPACmethyl 2-(2-tritylsulfanylacetyl)nonanoate
SMILESCCCCCCCC(C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H36O3S/c1-3-4-5-6-16-23-28(30(33)34-2)29(32)24-35-31(25-17-10-7-11-18-25,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h7-15,17-22,28H,3-6,16,23-24H2,1-2H3
InChIKeyBVPHWSSNZBBMOR-UHFFFAOYSA-N
MW488.69 g/mol
LogP7.43
Rot. Bonds14

About methyl 2-(2-tritylsulfanylacetyl)nonanoate

methyl 2-(2-tritylsulfanylacetyl)nonanoate (PubChem CID 18364267) has the molecular formula C31H36O3S and a molecular weight of 488.69 g/mol. Its IUPAC name is methyl 2-(2-tritylsulfanylacetyl)nonanoate.

Molecular Properties

Compound Namemethyl 2-(2-tritylsulfanylacetyl)nonanoate
PubChem CID18364267
Molecular FormulaC31H36O3S
Molecular Weight488.69 g/mol
Exact Mass488.24
IUPAC Namemethyl 2-(2-tritylsulfanylacetyl)nonanoate
SMILESCCCCCCCC(C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H36O3S/c1-3-4-5-6-16-23-28(30(33)34-2)29(32)24-35-31(25-17-10-7-11-18-25,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h7-15,17-22,28H,3-6,16,23-24H2,1-2H3
InChIKeyBVPHWSSNZBBMOR-UHFFFAOYSA-N
XLogP7.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzylsulfanyl)-4-hydroxy-6,6-dipentyl-5,6-dihydro-pyran-2-one
CID 53843332
Methyl 3-[(triphenylmethyl)sulfanyl]propanoate
CID 262773
2-(3-tritylsulfanylpropyl)pentanedioic Acid
CID 11134118
6-Tritylsulfanyl-hexanoic acid
CID 21480969
Ethyl 2-benzhydryl-3-oxobutanoate
CID 11580226
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
1-(4-Hydroxy-4-methyl-2,6-diphenylthian-3-yl)ethanone
CID 336246
Methyl 2-benzhydryl-3-oxobutanoate
CID 15254337
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate
CID 11112147
Methyl 4,4-diphenyl-3-oxobutanoate
CID 12060554
methyl (3S)-5-benzylsulfanyl-5-oxo-3-phenylpentanoate
CID 16123500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tritylsulfanylacetyl)nonanoate?
The IUPAC name of methyl 2-(2-tritylsulfanylacetyl)nonanoate (CID 18364267) is methyl 2-(2-tritylsulfanylacetyl)nonanoate.
What is the SMILES notation for methyl 2-(2-tritylsulfanylacetyl)nonanoate?
The canonical SMILES for methyl 2-(2-tritylsulfanylacetyl)nonanoate is CCCCCCCC(C(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(2-tritylsulfanylacetyl)nonanoate?
The InChIKey is BVPHWSSNZBBMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O3S/c1-3-4-5-6-16-23-28(30(33)34-2)29(32)24-35-31(25-17-10-7-11-18-25,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h7-15,17-22,28H,3-6,16,23-24H2,1-2H3.
What are the key properties of methyl 2-(2-tritylsulfanylacetyl)nonanoate?
methyl 2-(2-tritylsulfanylacetyl)nonanoate has a molecular weight of 488.69 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tritylsulfanylacetyl)nonanoate is sourced from PubChem (CID 18364267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).