S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate

C13H17NOS — CID 170479823

IUPACS-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C)cc1N
InChIInChI=1S/C13H17NOS/c1-10-6-7-12(13(14)9-10)5-3-4-8-16-11(2)15/h3,5-7,9H,4,8,14H2,1-2H3
InChIKeyODEGPJLKJMYHTE-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.26
Rot. Bonds4

About S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate

S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate (PubChem CID 170479823) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
PubChem CID170479823
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameS-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C)cc1N
InChIInChI=1S/C13H17NOS/c1-10-6-7-12(13(14)9-10)5-3-4-8-16-11(2)15/h3,5-7,9H,4,8,14H2,1-2H3
InChIKeyODEGPJLKJMYHTE-UHFFFAOYSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate (CID 170479823) is S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C)cc1N.
What is the InChIKey of S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate?
The InChIKey is ODEGPJLKJMYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-6-7-12(13(14)9-10)5-3-4-8-16-11(2)15/h3,5-7,9H,4,8,14H2,1-2H3.
What are the key properties of S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate?
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate has a molecular weight of 235.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).