3-(thiane-2-carbonyl)oxolane-2,5-dione

C10H12O4S — CID 139754310

IUPAC3-(thiane-2-carbonyl)oxolane-2,5-dione
SMILESO=C1CC(C(=O)C2CCCCS2)C(=O)O1
InChIInChI=1S/C10H12O4S/c11-8-5-6(10(13)14-8)9(12)7-3-1-2-4-15-7/h6-7H,1-5H2
InChIKeyUNYXHWNNIVVEAK-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.93
Rot. Bonds2

About 3-(thiane-2-carbonyl)oxolane-2,5-dione

3-(thiane-2-carbonyl)oxolane-2,5-dione (PubChem CID 139754310) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(thiane-2-carbonyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(thiane-2-carbonyl)oxolane-2,5-dione
PubChem CID139754310
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-(thiane-2-carbonyl)oxolane-2,5-dione
SMILESO=C1CC(C(=O)C2CCCCS2)C(=O)O1
InChIInChI=1S/C10H12O4S/c11-8-5-6(10(13)14-8)9(12)7-3-1-2-4-15-7/h6-7H,1-5H2
InChIKeyUNYXHWNNIVVEAK-UHFFFAOYSA-N
XLogP0.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
8-Propanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 53688264
Methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate
CID 54193725
8-Butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 54369096
Methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
CID 54391374
2-(Thiane-2-carbonyl)butanedioic acid
CID 139624359
Methyl 4,5-bis(methoxycarbonyl)-3-oxo-2,3,4,5-tetrahydro-2-thiopheneacetate
CID 4062076
Ethyl 5-(4-methoxybutyl)-4-oxothiolane-3-carboxylate
CID 44721127
Methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 57488774
Methyl 2-(thiane-2-carbonyl)butanoate
CID 80636651
Methyl 2-(thiane-2-carbonyl)hexanoate
CID 80636652
Ethyl 2-(thiane-2-carbonyl)butanoate
CID 80637005

Frequently Asked Questions

What is the IUPAC name of 3-(thiane-2-carbonyl)oxolane-2,5-dione?
The IUPAC name of 3-(thiane-2-carbonyl)oxolane-2,5-dione (CID 139754310) is 3-(thiane-2-carbonyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(thiane-2-carbonyl)oxolane-2,5-dione?
The canonical SMILES for 3-(thiane-2-carbonyl)oxolane-2,5-dione is O=C1CC(C(=O)C2CCCCS2)C(=O)O1.
What is the InChIKey of 3-(thiane-2-carbonyl)oxolane-2,5-dione?
The InChIKey is UNYXHWNNIVVEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-8-5-6(10(13)14-8)9(12)7-3-1-2-4-15-7/h6-7H,1-5H2.
What are the key properties of 3-(thiane-2-carbonyl)oxolane-2,5-dione?
3-(thiane-2-carbonyl)oxolane-2,5-dione has a molecular weight of 228.27 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiane-2-carbonyl)oxolane-2,5-dione is sourced from PubChem (CID 139754310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).