[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid

C12H13BO2S — CID 144583110

IUPAC[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
SMILESCc1c(/C=C\CB(O)O)sc2ccccc12
InChIInChI=1S/C12H13BO2S/c1-9-10-5-2-3-6-12(10)16-11(9)7-4-8-13(14)15/h2-7,14-15H,8H2,1H3/b7-4-
InChIKeyJHMLGVGIBBYAIW-DAXSKMNVSA-N
MW232.11 g/mol
LogP2.70
Rot. Bonds3

About [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid

[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid (PubChem CID 144583110) has the molecular formula C12H13BO2S and a molecular weight of 232.11 g/mol. Its IUPAC name is [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid.

Molecular Properties

Compound Name[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
PubChem CID144583110
Molecular FormulaC12H13BO2S
Molecular Weight232.11 g/mol
Exact Mass232.07
IUPAC Name[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
SMILESCc1c(/C=C\CB(O)O)sc2ccccc12
InChIInChI=1S/C12H13BO2S/c1-9-10-5-2-3-6-12(10)16-11(9)7-4-8-13(14)15/h2-7,14-15H,8H2,1H3/b7-4-
InChIKeyJHMLGVGIBBYAIW-DAXSKMNVSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 170872982
2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
CID 131721647
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
CID 123337360
(3-methyl-1-benzothiophen-2-yl)methanamine
CID 67504872
4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine
CID 2824303
2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene
CID 58917974
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
2-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]ethanol
CID 23271535

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid?
The IUPAC name of [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid (CID 144583110) is [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid.
What is the SMILES notation for [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid?
The canonical SMILES for [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid is Cc1c(/C=C\CB(O)O)sc2ccccc12.
What is the InChIKey of [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid?
The InChIKey is JHMLGVGIBBYAIW-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H13BO2S/c1-9-10-5-2-3-6-12(10)16-11(9)7-4-8-13(14)15/h2-7,14-15H,8H2,1H3/b7-4-.
What are the key properties of [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid?
[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid has a molecular weight of 232.11 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid is sourced from PubChem (CID 144583110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).