2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid

C12H13NO3S — CID 170480181

IUPAC2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
SMILESCC(=O)SCCC=Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13NO3S/c1-9(14)17-7-3-2-4-11-8-10(12(15)16)5-6-13-11/h2,4-6,8H,3,7H2,1H3,(H,15,16)
InChIKeyWTZFIYHLFVTRGO-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.46
Rot. Bonds5

About 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid

2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid (PubChem CID 170480181) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
PubChem CID170480181
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
SMILESCC(=O)SCCC=Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13NO3S/c1-9(14)17-7-3-2-4-11-8-10(12(15)16)5-6-13-11/h2,4-6,8H,3,7H2,1H3,(H,15,16)
InChIKeyWTZFIYHLFVTRGO-UHFFFAOYSA-N
XLogP2.46
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
CID 170480494
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
2-(3-cyanoprop-1-enyl)pyridine-4-carboxylic acid
CID 170799749
2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
CID 170494109
methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
CID 170499563
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
2-[2-(4-bromophenyl)ethenyl]pyridine-4-carboxylic acid
CID 126800632
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid (CID 170480181) is 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid is CC(=O)SCCC=Cc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
The InChIKey is WTZFIYHLFVTRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9(14)17-7-3-2-4-11-8-10(12(15)16)5-6-13-11/h2,4-6,8H,3,7H2,1H3,(H,15,16).
What are the key properties of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 170480181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).