3-acetyl-2-hydroxy-6-methylthian-4-one

C8H12O3S — CID 139890639

IUPAC3-acetyl-2-hydroxy-6-methylthian-4-one
SMILESCC(=O)C1C(=O)CC(C)SC1O
InChIInChI=1S/C8H12O3S/c1-4-3-6(10)7(5(2)9)8(11)12-4/h4,7-8,11H,3H2,1-2H3
InChIKeyDUOKLIRZBMFQJA-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.60
Rot. Bonds1

About 3-acetyl-2-hydroxy-6-methylthian-4-one

3-acetyl-2-hydroxy-6-methylthian-4-one (PubChem CID 139890639) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-acetyl-2-hydroxy-6-methylthian-4-one.

Molecular Properties

Compound Name3-acetyl-2-hydroxy-6-methylthian-4-one
PubChem CID139890639
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name3-acetyl-2-hydroxy-6-methylthian-4-one
SMILESCC(=O)C1C(=O)CC(C)SC1O
InChIInChI=1S/C8H12O3S/c1-4-3-6(10)7(5(2)9)8(11)12-4/h4,7-8,11H,3H2,1-2H3
InChIKeyDUOKLIRZBMFQJA-UHFFFAOYSA-N
XLogP0.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
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ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
2-acetylcycloheptane-1,3-dione
CID 15535129
(3S,6S)-3,6-dimethyldithian-4-one
CID 91750211
3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781575
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
CID 6581825
3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
CID 141086126
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxy-6-methylthian-4-one?
The IUPAC name of 3-acetyl-2-hydroxy-6-methylthian-4-one (CID 139890639) is 3-acetyl-2-hydroxy-6-methylthian-4-one.
What is the SMILES notation for 3-acetyl-2-hydroxy-6-methylthian-4-one?
The canonical SMILES for 3-acetyl-2-hydroxy-6-methylthian-4-one is CC(=O)C1C(=O)CC(C)SC1O.
What is the InChIKey of 3-acetyl-2-hydroxy-6-methylthian-4-one?
The InChIKey is DUOKLIRZBMFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-4-3-6(10)7(5(2)9)8(11)12-4/h4,7-8,11H,3H2,1-2H3.
What are the key properties of 3-acetyl-2-hydroxy-6-methylthian-4-one?
3-acetyl-2-hydroxy-6-methylthian-4-one has a molecular weight of 188.25 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxy-6-methylthian-4-one is sourced from PubChem (CID 139890639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).