S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate

C14H19NO4S — CID 171876369

IUPACS-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C14H19NO4S/c1-8(16)11-7-10(3-4-12(11)15)14(19)13(18)5-6-20-9(2)17/h3-4,7,13-14,18-19H,5-6,15H2,1-2H3
InChIKeyFHWTZRROMXMZJN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.54
Rot. Bonds6

About S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876369) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876369
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameS-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C14H19NO4S/c1-8(16)11-7-10(3-4-12(11)15)14(19)13(18)5-6-20-9(2)17/h3-4,7,13-14,18-19H,5-6,15H2,1-2H3
InChIKeyFHWTZRROMXMZJN-UHFFFAOYSA-N
XLogP1.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] 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-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876369) is S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(N)c(C(C)=O)c1.
What is the InChIKey of S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is FHWTZRROMXMZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-8(16)11-7-10(3-4-12(11)15)14(19)13(18)5-6-20-9(2)17/h3-4,7,13-14,18-19H,5-6,15H2,1-2H3.
What are the key properties of S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 297.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).