3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid

C17H26O2SSi — CID 6421168

IUPAC3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid
SMILESCC(C)=CCc1cccc(C(=O)O)c1SCC[Si](C)(C)C
InChIInChI=1S/C17H26O2SSi/c1-13(2)9-10-14-7-6-8-15(17(18)19)16(14)20-11-12-21(3,4)5/h6-9H,10-12H2,1-5H3,(H,18,19)
InChIKeyMRYPSITXNRYMID-UHFFFAOYSA-N
MW322.55 g/mol
LogP5.32
Rot. Bonds7

About 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid

3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid (PubChem CID 6421168) has the molecular formula C17H26O2SSi and a molecular weight of 322.55 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid
PubChem CID6421168
Molecular FormulaC17H26O2SSi
Molecular Weight322.55 g/mol
Exact Mass322.14
IUPAC Name3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid
SMILESCC(C)=CCc1cccc(C(=O)O)c1SCC[Si](C)(C)C
InChIInChI=1S/C17H26O2SSi/c1-13(2)9-10-14-7-6-8-15(17(18)19)16(14)20-11-12-21(3,4)5/h6-9H,10-12H2,1-5H3,(H,18,19)
InChIKeyMRYPSITXNRYMID-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate
CID 16720454
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 68789854
methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate
CID 16720457
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
2-prop-2-enylbenzoic acid
CID 2752991
3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 67076238
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
CID 107112661
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid
CID 19418973

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid?
The IUPAC name of 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid (CID 6421168) is 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid is CC(C)=CCc1cccc(C(=O)O)c1SCC[Si](C)(C)C.
What is the InChIKey of 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid?
The InChIKey is MRYPSITXNRYMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2SSi/c1-13(2)9-10-14-7-6-8-15(17(18)19)16(14)20-11-12-21(3,4)5/h6-9H,10-12H2,1-5H3,(H,18,19).
What are the key properties of 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid?
3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid has a molecular weight of 322.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid is sourced from PubChem (CID 6421168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).