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

C17H23BO4S2 — CID 170804309

IUPACS-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1csc(C(C)=O)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO4S2/c1-11(19)15-8-13(9-24-15)7-14(10-23-12(2)20)18-21-16(3,4)17(5,6)22-18/h7-9H,10H2,1-6H3
InChIKeyQBBIFXYWHQPEMG-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.25
Rot. Bonds5

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

S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170804309) has the molecular formula C17H23BO4S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170804309
Molecular FormulaC17H23BO4S2
Molecular Weight366.31 g/mol
Exact Mass366.11
IUPAC NameS-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1csc(C(C)=O)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO4S2/c1-11(19)15-8-13(9-24-15)7-14(10-23-12(2)20)18-21-16(3,4)17(5,6)22-18/h7-9H,10H2,1-6H3
InChIKeyQBBIFXYWHQPEMG-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804092
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-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596
S-[3-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
S-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804224
S-[3-(3-fluoro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804245
methyl 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170801292
S-[3-[4-(2-hydroxyethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804638
S-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805330
S-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805326
S-[3-(2-amino-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804161
S-[3-(3-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805136

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170804309) is S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1csc(C(C)=O)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is QBBIFXYWHQPEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO4S2/c1-11(19)15-8-13(9-24-15)7-14(10-23-12(2)20)18-21-16(3,4)17(5,6)22-18/h7-9H,10H2,1-6H3.
What are the key properties of S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 366.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170804309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).