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

C18H23BO7S — CID 170805170

IUPAC5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid
SMILESCC(=O)SCC(=Cc1cc(C(=O)O)c(O)cc1O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BO7S/c1-10(20)27-9-12(19-25-17(2,3)18(4,5)26-19)6-11-7-13(16(23)24)15(22)8-14(11)21/h6-8,21-22H,9H2,1-5H3,(H,23,24)
InChIKeyXCXZBHWGQFHXFY-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.09
Rot. Bonds5

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

5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid (PubChem CID 170805170) has the molecular formula C18H23BO7S and a molecular weight of 394.25 g/mol. Its IUPAC name is 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid
PubChem CID170805170
Molecular FormulaC18H23BO7S
Molecular Weight394.25 g/mol
Exact Mass394.13
IUPAC Name5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid
SMILESCC(=O)SCC(=Cc1cc(C(=O)O)c(O)cc1O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BO7S/c1-10(20)27-9-12(19-25-17(2,3)18(4,5)26-19)6-11-7-13(16(23)24)15(22)8-14(11)21/h6-8,21-22H,9H2,1-5H3,(H,23,24)
InChIKeyXCXZBHWGQFHXFY-UHFFFAOYSA-N
XLogP3.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803541
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxybenzoic acid
CID 170805047
5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid
CID 170805524
S-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804986
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
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetic acid
CID 170804996
S-[3-(3-amino-5-fluoro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804729
S-[3-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid
CID 170805178
2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
CID 170805125
S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804236
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 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid (CID 170805170) is 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid is CC(=O)SCC(=Cc1cc(C(=O)O)c(O)cc1O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid?
The InChIKey is XCXZBHWGQFHXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO7S/c1-10(20)27-9-12(19-25-17(2,3)18(4,5)26-19)6-11-7-13(16(23)24)15(22)8-14(11)21/h6-8,21-22H,9H2,1-5H3,(H,23,24).
What are the key properties of 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid?
5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid has a molecular weight of 394.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 170805170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).