S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate

C12H16N2OS — CID 170479745

IUPACS-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N)nc1C
InChIInChI=1S/C12H16N2OS/c1-9-11(6-7-12(13)14-9)5-3-4-8-16-10(2)15/h3,5-7H,4,8H2,1-2H3,(H2,13,14)
InChIKeyFFMYKYYJDYDBLE-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.66
Rot. Bonds4

About S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate

S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate (PubChem CID 170479745) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
PubChem CID170479745
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameS-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N)nc1C
InChIInChI=1S/C12H16N2OS/c1-9-11(6-7-12(13)14-9)5-3-4-8-16-10(2)15/h3,5-7H,4,8H2,1-2H3,(H2,13,14)
InChIKeyFFMYKYYJDYDBLE-UHFFFAOYSA-N
XLogP2.66
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.66
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'}

Analyze S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-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

S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate
CID 170481198
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
5-(3-azidoprop-1-enyl)-6-methylpyridin-2-amine
CID 169461414
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate (CID 170479745) is S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(N)nc1C.
What is the InChIKey of S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate?
The InChIKey is FFMYKYYJDYDBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-11(6-7-12(13)14-9)5-3-4-8-16-10(2)15/h3,5-7H,4,8H2,1-2H3,(H2,13,14).
What are the key properties of S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate?
S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate has a molecular weight of 236.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).