3-acetyl-6-methylthian-2-one

C8H12O2S — CID 130028065

IUPAC3-acetyl-6-methylthian-2-one
SMILESCC(=O)C1CCC(C)SC1=O
InChIInChI=1S/C8H12O2S/c1-5-3-4-7(6(2)9)8(10)11-5/h5,7H,3-4H2,1-2H3
InChIKeyDWBXQYPXOVKVBV-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.63
Rot. Bonds1

About 3-acetyl-6-methylthian-2-one

3-acetyl-6-methylthian-2-one (PubChem CID 130028065) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-acetyl-6-methylthian-2-one.

Molecular Properties

Compound Name3-acetyl-6-methylthian-2-one
PubChem CID130028065
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name3-acetyl-6-methylthian-2-one
SMILESCC(=O)C1CCC(C)SC1=O
InChIInChI=1S/C8H12O2S/c1-5-3-4-7(6(2)9)8(10)11-5/h5,7H,3-4H2,1-2H3
InChIKeyDWBXQYPXOVKVBV-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methylthian-2-one?
The IUPAC name of 3-acetyl-6-methylthian-2-one (CID 130028065) is 3-acetyl-6-methylthian-2-one.
What is the SMILES notation for 3-acetyl-6-methylthian-2-one?
The canonical SMILES for 3-acetyl-6-methylthian-2-one is CC(=O)C1CCC(C)SC1=O.
What is the InChIKey of 3-acetyl-6-methylthian-2-one?
The InChIKey is DWBXQYPXOVKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5-3-4-7(6(2)9)8(10)11-5/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-acetyl-6-methylthian-2-one?
3-acetyl-6-methylthian-2-one has a molecular weight of 172.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methylthian-2-one is sourced from PubChem (CID 130028065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).