S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate

C12H14O2S2 — CID 170479702

IUPACS-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(C)=O)s1
InChIInChI=1S/C12H14O2S2/c1-9(13)12-7-6-11(16-12)5-3-4-8-15-10(2)14/h3,5-7H,4,8H2,1-2H3
InChIKeyIHFJXGDGSGZJAK-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.63
Rot. Bonds5

About S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate

S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate (PubChem CID 170479702) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate
PubChem CID170479702
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC NameS-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(C)=O)s1
InChIInChI=1S/C12H14O2S2/c1-9(13)12-7-6-11(16-12)5-3-4-8-15-10(2)14/h3,5-7H,4,8H2,1-2H3
InChIKeyIHFJXGDGSGZJAK-UHFFFAOYSA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
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-(5-acetylthiophen-2-yl)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-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate (CID 170479702) is S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C(C)=O)s1.
What is the InChIKey of S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate?
The InChIKey is IHFJXGDGSGZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-9(13)12-7-6-11(16-12)5-3-4-8-15-10(2)14/h3,5-7H,4,8H2,1-2H3.
What are the key properties of S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate?
S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate has a molecular weight of 254.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).