3-[2-(oxan-4-yl)acetyl]thian-4-one

C12H18O3S — CID 59333751

IUPAC3-[2-(oxan-4-yl)acetyl]thian-4-one
SMILESO=C1CCSCC1C(=O)CC1CCOCC1
InChIInChI=1S/C12H18O3S/c13-11-3-6-16-8-10(11)12(14)7-9-1-4-15-5-2-9/h9-10H,1-8H2
InChIKeyRMADDSBOKSLJJO-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.69
Rot. Bonds3

About 3-[2-(oxan-4-yl)acetyl]thian-4-one

3-[2-(oxan-4-yl)acetyl]thian-4-one (PubChem CID 59333751) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[2-(oxan-4-yl)acetyl]thian-4-one.

Molecular Properties

Compound Name3-[2-(oxan-4-yl)acetyl]thian-4-one
PubChem CID59333751
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name3-[2-(oxan-4-yl)acetyl]thian-4-one
SMILESO=C1CCSCC1C(=O)CC1CCOCC1
InChIInChI=1S/C12H18O3S/c13-11-3-6-16-8-10(11)12(14)7-9-1-4-15-5-2-9/h9-10H,1-8H2
InChIKeyRMADDSBOKSLJJO-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729828
3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
2-(Oxan-3-yl)thiane-3-carbaldehyde
CID 57276079
5-Methylsulfanyl-4-(oxan-3-yl)pentan-2-one
CID 134437730
2,2-Dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one
CID 162466535
2-Methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
CID 166955214
2-[2-(1,3-Oxathiolan-2-yl)ethyl]cyclohexan-1-one
CID 15094902
Oxan-3-yl(thiolan-3-yl)methanone
CID 64164022
Oxan-3-yl(thiolan-2-yl)methanone
CID 64164283
3-(Oxan-2-yl)-1-(thiolan-3-yl)propan-1-one
CID 64164447
1-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
CID 79893655
1-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
CID 79893805

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-yl)acetyl]thian-4-one?
The IUPAC name of 3-[2-(oxan-4-yl)acetyl]thian-4-one (CID 59333751) is 3-[2-(oxan-4-yl)acetyl]thian-4-one.
What is the SMILES notation for 3-[2-(oxan-4-yl)acetyl]thian-4-one?
The canonical SMILES for 3-[2-(oxan-4-yl)acetyl]thian-4-one is O=C1CCSCC1C(=O)CC1CCOCC1.
What is the InChIKey of 3-[2-(oxan-4-yl)acetyl]thian-4-one?
The InChIKey is RMADDSBOKSLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c13-11-3-6-16-8-10(11)12(14)7-9-1-4-15-5-2-9/h9-10H,1-8H2.
What are the key properties of 3-[2-(oxan-4-yl)acetyl]thian-4-one?
3-[2-(oxan-4-yl)acetyl]thian-4-one has a molecular weight of 242.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-yl)acetyl]thian-4-one is sourced from PubChem (CID 59333751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).