methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate

C20H27BO6S — CID 170805467

IUPACmethyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H27BO6S/c1-13(22)28-12-16(21-26-19(2,3)20(4,5)27-21)11-15-10-14(18(23)25-7)8-9-17(15)24-6/h8-11H,12H2,1-7H3
InChIKeyLQSINQJFCFTDPT-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate

methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate (PubChem CID 170805467) has the molecular formula C20H27BO6S and a molecular weight of 406.31 g/mol. Its IUPAC name is methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
PubChem CID170805467
Molecular FormulaC20H27BO6S
Molecular Weight406.31 g/mol
Exact Mass406.16
IUPAC Namemethyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H27BO6S/c1-13(22)28-12-16(21-26-19(2,3)20(4,5)27-21)11-15-10-14(18(23)25-7)8-9-17(15)24-6/h8-11H,12H2,1-7H3
InChIKeyLQSINQJFCFTDPT-UHFFFAOYSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-(4-amino-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804818
S-[3-(4-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804589
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxybenzoic acid
CID 170805047
S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804631
S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805469
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
CID 170805476
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-aminobenzoate
CID 170808544
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805131
tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170805513
S-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805038
methyl 3-amino-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170802029
S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate (CID 170805467) is methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate?
The InChIKey is LQSINQJFCFTDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO6S/c1-13(22)28-12-16(21-26-19(2,3)20(4,5)27-21)11-15-10-14(18(23)25-7)8-9-17(15)24-6/h8-11H,12H2,1-7H3.
What are the key properties of methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate?
methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate has a molecular weight of 406.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate is sourced from PubChem (CID 170805467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).