S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C19H26BNO4S — CID 170805131

IUPACS-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)Nc1ccccc1C=C(CSC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BNO4S/c1-13(22)21-17-10-8-7-9-15(17)11-16(12-26-14(2)23)20-24-18(3,4)19(5,6)25-20/h7-11H,12H2,1-6H3,(H,21,22)
InChIKeyWSKNGGLAKJOPID-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.94
Rot. Bonds5

About S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805131) has the molecular formula C19H26BNO4S and a molecular weight of 375.30 g/mol. Its IUPAC name is S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805131
Molecular FormulaC19H26BNO4S
Molecular Weight375.30 g/mol
Exact Mass375.17
IUPAC NameS-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)Nc1ccccc1C=C(CSC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BNO4S/c1-13(22)21-17-10-8-7-9-15(17)11-16(12-26-14(2)23)20-24-18(3,4)19(5,6)25-20/h7-11H,12H2,1-6H3,(H,21,22)
InChIKeyWSKNGGLAKJOPID-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.94
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'}

Analyze S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate 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

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-naphthalen-1-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804874
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
S-[3-(3-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805136
S-[3-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178
2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
CID 170805125
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-(2-formylfuran-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804129
S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805571
S-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805354
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

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805131) is S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)Nc1ccccc1C=C(CSC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is WSKNGGLAKJOPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO4S/c1-13(22)21-17-10-8-7-9-15(17)11-16(12-26-14(2)23)20-24-18(3,4)19(5,6)25-20/h7-11H,12H2,1-6H3,(H,21,22).
What are the key properties of S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 375.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).