S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate

C14H19NOS — CID 170480139

IUPACS-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C14H19NOS/c1-10-8-13(9-11(2)14(10)15)6-4-5-7-17-12(3)16/h4,6,8-9H,5,7,15H2,1-3H3
InChIKeyFKUCRAPALPSBEU-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.57
Rot. Bonds4

About S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate

S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480139) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
PubChem CID170480139
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameS-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C14H19NOS/c1-10-8-13(9-11(2)14(10)15)6-4-5-7-17-12(3)16/h4,6,8-9H,5,7,15H2,1-3H3
InChIKeyFKUCRAPALPSBEU-UHFFFAOYSA-N
XLogP3.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[4-(4-amino-3,5-dimethylphenyl)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

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate (CID 170480139) is S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(C)c(N)c(C)c1.
What is the InChIKey of S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate?
The InChIKey is FKUCRAPALPSBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10-8-13(9-11(2)14(10)15)6-4-5-7-17-12(3)16/h4,6,8-9H,5,7,15H2,1-3H3.
What are the key properties of S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate?
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate has a molecular weight of 249.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).