3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione

C14H14O4S — CID 704139

IUPAC3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=Cc1cccs1
InChIInChI=1S/C14H14O4S/c15-12-11(9-10-5-4-8-19-10)13(16)18-14(17-12)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2
InChIKeyZRTTUBQVQIRBIN-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.89
Rot. Bonds1

About 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 704139) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID704139
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=Cc1cccs1
InChIInChI=1S/C14H14O4S/c15-12-11(9-10-5-4-8-19-10)13(16)18-14(17-12)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2
InChIKeyZRTTUBQVQIRBIN-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 704139) is 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=Cc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is ZRTTUBQVQIRBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c15-12-11(9-10-5-4-8-19-10)13(16)18-14(17-12)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 278.33 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 704139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).