S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate

C10H12O3S — CID 126652235

IUPACS-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate
SMILESCC(=O)SC1CCC(=O)C=C1C(C)=O
InChIInChI=1S/C10H12O3S/c1-6(11)9-5-8(13)3-4-10(9)14-7(2)12/h5,10H,3-4H2,1-2H3
InChIKeyWXFSAUCHVWQYCC-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.51
Rot. Bonds2

About S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate

S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate (PubChem CID 126652235) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate.

Molecular Properties

Compound NameS-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate
PubChem CID126652235
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC NameS-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate
SMILESCC(=O)SC1CCC(=O)C=C1C(C)=O
InChIInChI=1S/C10H12O3S/c1-6(11)9-5-8(13)3-4-10(9)14-7(2)12/h5,10H,3-4H2,1-2H3
InChIKeyWXFSAUCHVWQYCC-UHFFFAOYSA-N
XLogP1.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate?
The IUPAC name of S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate (CID 126652235) is S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate.
What is the SMILES notation for S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate?
The canonical SMILES for S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate is CC(=O)SC1CCC(=O)C=C1C(C)=O.
What is the InChIKey of S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate?
The InChIKey is WXFSAUCHVWQYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-6(11)9-5-8(13)3-4-10(9)14-7(2)12/h5,10H,3-4H2,1-2H3.
What are the key properties of S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate?
S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate has a molecular weight of 212.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate is sourced from PubChem (CID 126652235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).