S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate

C11H12BrNO2S — CID 170481200

IUPACS-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(Br)c[nH]c1=O
InChIInChI=1S/C11H12BrNO2S/c1-8(14)16-5-3-2-4-9-6-10(12)7-13-11(9)15/h2,4,6-7H,3,5H2,1H3,(H,13,15)
InChIKeyMNRRASGAXLPQTE-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.82
Rot. Bonds4

About S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate

S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate (PubChem CID 170481200) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate
PubChem CID170481200
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC NameS-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(Br)c[nH]c1=O
InChIInChI=1S/C11H12BrNO2S/c1-8(14)16-5-3-2-4-9-6-10(12)7-13-11(9)15/h2,4,6-7H,3,5H2,1H3,(H,13,15)
InChIKeyMNRRASGAXLPQTE-UHFFFAOYSA-N
XLogP2.82
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(3-chloroprop-1-enyl)-1H-pyridin-2-one
CID 169478340
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876995
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate
CID 170480883
S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
CID 170479775
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate
CID 170480252
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate (CID 170481200) is S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(Br)c[nH]c1=O.
What is the InChIKey of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate?
The InChIKey is MNRRASGAXLPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-8(14)16-5-3-2-4-9-6-10(12)7-13-11(9)15/h2,4,6-7H,3,5H2,1H3,(H,13,15).
What are the key properties of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate?
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate has a molecular weight of 302.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170481200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).