methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate

C18H28O3SSi — CID 16720457

IUPACmethyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate
SMILESCOC(=O)c1cccc(CC=C(C)C)c1S(=O)CC[Si](C)(C)C
InChIInChI=1S/C18H28O3SSi/c1-14(2)10-11-15-8-7-9-16(18(19)21-3)17(15)22(20)12-13-23(4,5)6/h7-10H,11-13H2,1-6H3
InChIKeyWEGPVCKVNDZJOK-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.43
Rot. Bonds7

About methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate

methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate (PubChem CID 16720457) has the molecular formula C18H28O3SSi and a molecular weight of 352.57 g/mol. Its IUPAC name is methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate
PubChem CID16720457
Molecular FormulaC18H28O3SSi
Molecular Weight352.57 g/mol
Exact Mass352.15
IUPAC Namemethyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate
SMILESCOC(=O)c1cccc(CC=C(C)C)c1S(=O)CC[Si](C)(C)C
InChIInChI=1S/C18H28O3SSi/c1-14(2)10-11-15-8-7-9-16(18(19)21-3)17(15)22(20)12-13-23(4,5)6/h7-10H,11-13H2,1-6H3
InChIKeyWEGPVCKVNDZJOK-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate
CID 21040132
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
CID 87081717
2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
CID 91874273

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate?
The IUPAC name of methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate (CID 16720457) is methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate.
What is the SMILES notation for methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate?
The canonical SMILES for methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate is COC(=O)c1cccc(CC=C(C)C)c1S(=O)CC[Si](C)(C)C.
What is the InChIKey of methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate?
The InChIKey is WEGPVCKVNDZJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3SSi/c1-14(2)10-11-15-8-7-9-16(18(19)21-3)17(15)22(20)12-13-23(4,5)6/h7-10H,11-13H2,1-6H3.
What are the key properties of methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate?
methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate has a molecular weight of 352.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate is sourced from PubChem (CID 16720457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).