5-(thian-3-yl)oxane-2,4-dione

C10H14O3S — CID 15729828

IUPAC5-(thian-3-yl)oxane-2,4-dione
SMILESO=C1CC(=O)C(C2CCCSC2)CO1
InChIInChI=1S/C10H14O3S/c11-9-4-10(12)13-5-8(9)7-2-1-3-14-6-7/h7-8H,1-6H2
InChIKeyUOWAPTRGBPZHPK-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.26
Rot. Bonds1

About 5-(thian-3-yl)oxane-2,4-dione

5-(thian-3-yl)oxane-2,4-dione (PubChem CID 15729828) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-(thian-3-yl)oxane-2,4-dione.

Molecular Properties

Compound Name5-(thian-3-yl)oxane-2,4-dione
PubChem CID15729828
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name5-(thian-3-yl)oxane-2,4-dione
SMILESO=C1CC(=O)C(C2CCCSC2)CO1
InChIInChI=1S/C10H14O3S/c11-9-4-10(12)13-5-8(9)7-2-1-3-14-6-7/h7-8H,1-6H2
InChIKeyUOWAPTRGBPZHPK-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.26
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

3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
1-Oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 19912113
1-Oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 19912167
3-Propanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 53911381
3-Propanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 53971562
3-Butanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 54009266
3-Butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 54124126
3-[2-(Oxan-4-yl)acetyl]thian-4-one
CID 59333751
5-Methyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 70388827
5-Methyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 70389019
Ethyl 3-oxo-3-(thian-4-yl)propanoate
CID 123912559
Oxan-3-yl(thian-2-yl)methanone
CID 80595628

Frequently Asked Questions

What is the IUPAC name of 5-(thian-3-yl)oxane-2,4-dione?
The IUPAC name of 5-(thian-3-yl)oxane-2,4-dione (CID 15729828) is 5-(thian-3-yl)oxane-2,4-dione.
What is the SMILES notation for 5-(thian-3-yl)oxane-2,4-dione?
The canonical SMILES for 5-(thian-3-yl)oxane-2,4-dione is O=C1CC(=O)C(C2CCCSC2)CO1.
What is the InChIKey of 5-(thian-3-yl)oxane-2,4-dione?
The InChIKey is UOWAPTRGBPZHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c11-9-4-10(12)13-5-8(9)7-2-1-3-14-6-7/h7-8H,1-6H2.
What are the key properties of 5-(thian-3-yl)oxane-2,4-dione?
5-(thian-3-yl)oxane-2,4-dione has a molecular weight of 214.29 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-3-yl)oxane-2,4-dione is sourced from PubChem (CID 15729828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).