S-(2-acetylphenyl) ethanethioate

C10H10O2S — CID 118319809

IUPACS-(2-acetylphenyl) ethanethioate
SMILESCC(=O)Sc1ccccc1C(C)=O
InChIInChI=1S/C10H10O2S/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3
InChIKeyZBJSWQYGZXAQLZ-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.53
Rot. Bonds2

About S-(2-acetylphenyl) ethanethioate

S-(2-acetylphenyl) ethanethioate (PubChem CID 118319809) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is S-(2-acetylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(2-acetylphenyl) ethanethioate
PubChem CID118319809
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC NameS-(2-acetylphenyl) ethanethioate
SMILESCC(=O)Sc1ccccc1C(C)=O
InChIInChI=1S/C10H10O2S/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3
InChIKeyZBJSWQYGZXAQLZ-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetylphenyl) ethanethioate?
The IUPAC name of S-(2-acetylphenyl) ethanethioate (CID 118319809) is S-(2-acetylphenyl) ethanethioate.
What is the SMILES notation for S-(2-acetylphenyl) ethanethioate?
The canonical SMILES for S-(2-acetylphenyl) ethanethioate is CC(=O)Sc1ccccc1C(C)=O.
What is the InChIKey of S-(2-acetylphenyl) ethanethioate?
The InChIKey is ZBJSWQYGZXAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3.
What are the key properties of S-(2-acetylphenyl) ethanethioate?
S-(2-acetylphenyl) ethanethioate has a molecular weight of 194.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetylphenyl) ethanethioate is sourced from PubChem (CID 118319809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).