(3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one

C15H12O2S2 — CID 6275890

IUPAC(3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one
SMILESO=C1/C(=C/c2ccsc2)COC/C1=C\c1ccsc1
InChIInChI=1S/C15H12O2S2/c16-15-13(5-11-1-3-18-9-11)7-17-8-14(15)6-12-2-4-19-10-12/h1-6,9-10H,7-8H2/b13-5+,14-6+
InChIKeyHXTDNVRNPLUCTA-ACFHMISVSA-N
MW288.39 g/mol
LogP3.88
Rot. Bonds2

About (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one

(3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one (PubChem CID 6275890) has the molecular formula C15H12O2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one
PubChem CID6275890
Molecular FormulaC15H12O2S2
Molecular Weight288.39 g/mol
Exact Mass288.03
IUPAC Name(3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one
SMILESO=C1/C(=C/c2ccsc2)COC/C1=C\c1ccsc1
InChIInChI=1S/C15H12O2S2/c16-15-13(5-11-1-3-18-9-11)7-17-8-14(15)6-12-2-4-19-10-12/h1-6,9-10H,7-8H2/b13-5+,14-6+
InChIKeyHXTDNVRNPLUCTA-ACFHMISVSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one (CID 6275890) is (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one is O=C1/C(=C/c2ccsc2)COC/C1=C\c1ccsc1.
What is the InChIKey of (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one?
The InChIKey is HXTDNVRNPLUCTA-ACFHMISVSA-N. The full InChI is InChI=1S/C15H12O2S2/c16-15-13(5-11-1-3-18-9-11)7-17-8-14(15)6-12-2-4-19-10-12/h1-6,9-10H,7-8H2/b13-5+,14-6+.
What are the key properties of (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one?
(3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one has a molecular weight of 288.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis(thiophen-3-ylmethylidene)oxan-4-one is sourced from PubChem (CID 6275890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).