S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate

C15H12OS — CID 158285006

IUPACS-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#CC2=CC=CC2)cc1
InChIInChI=1S/C15H12OS/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13/h2-4,8-11H,5H2,1H3
InChIKeyBYIFWTBXYQQPKL-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.56
Rot. Bonds1

About S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate

S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate (PubChem CID 158285006) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate
PubChem CID158285006
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC NameS-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#CC2=CC=CC2)cc1
InChIInChI=1S/C15H12OS/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13/h2-4,8-11H,5H2,1H3
InChIKeyBYIFWTBXYQQPKL-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate?
The IUPAC name of S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate (CID 158285006) is S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate.
What is the SMILES notation for S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate?
The canonical SMILES for S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate is CC(=O)Sc1ccc(C#CC2=CC=CC2)cc1.
What is the InChIKey of S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate?
The InChIKey is BYIFWTBXYQQPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13/h2-4,8-11H,5H2,1H3.
What are the key properties of S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate?
S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate has a molecular weight of 240.33 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl] ethanethioate is sourced from PubChem (CID 158285006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).