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

C22H25BO5S — CID 170805524

IUPAC5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid
SMILESCC(=O)SCC(=Cc1cccc2c(C(=O)O)cccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H25BO5S/c1-14(24)29-13-16(23-27-21(2,3)22(4,5)28-23)12-15-8-6-10-18-17(15)9-7-11-19(18)20(25)26/h6-12H,13H2,1-5H3,(H,25,26)
InChIKeyGPAZPXGPDZZKLK-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.83
Rot. Bonds5

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

5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid (PubChem CID 170805524) has the molecular formula C22H25BO5S and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid
PubChem CID170805524
Molecular FormulaC22H25BO5S
Molecular Weight412.32 g/mol
Exact Mass412.15
IUPAC Name5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid
SMILESCC(=O)SCC(=Cc1cccc2c(C(=O)O)cccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H25BO5S/c1-14(24)29-13-16(23-27-21(2,3)22(4,5)28-23)12-15-8-6-10-18-17(15)9-7-11-19(18)20(25)26/h6-12H,13H2,1-5H3,(H,25,26)
InChIKeyGPAZPXGPDZZKLK-UHFFFAOYSA-N
XLogP4.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-naphthalen-1-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804874
2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
CID 170805125
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetic acid
CID 170804996
5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 170805170
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805131
S-[3-(3-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804617
S-[3-(1,3-dioxo-2-benzofuran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805331
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-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178
S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805571
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
S-[3-(2-formylfuran-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804129

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]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid (CID 170805524) is 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic 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]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid is CC(=O)SCC(=Cc1cccc2c(C(=O)O)cccc12)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]naphthalene-1-carboxylic acid?
The InChIKey is GPAZPXGPDZZKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BO5S/c1-14(24)29-13-16(23-27-21(2,3)22(4,5)28-23)12-15-8-6-10-18-17(15)9-7-11-19(18)20(25)26/h6-12H,13H2,1-5H3,(H,25,26).
What are the key properties of 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid?
5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid has a molecular weight of 412.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]naphthalene-1-carboxylic acid is sourced from PubChem (CID 170805524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).