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'}

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Related Compounds

S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170479685
2,6-dimethyl-4-[(E)-pent-1-enyl]aniline
CID 141145800
4-(4-aminobut-1-enyl)-2,6-dimethylaniline
CID 170486974
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705

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).