2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one

C17H14OS — CID 142551888

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)cc(-c2ccccc2)s1
InChIInChI=1S/C17H14OS/c1-3-8-13(4-2)16-11-15(18)12-17(19-16)14-9-6-5-7-10-14/h3-12H,1-2H2/b13-8+
InChIKeyUXFUFHYSSCFHQS-MDWZMJQESA-N
MW266.37 g/mol
LogP4.53
Rot. Bonds4

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one

2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one (PubChem CID 142551888) has the molecular formula C17H14OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one
PubChem CID142551888
Molecular FormulaC17H14OS
Molecular Weight266.37 g/mol
Exact Mass266.08
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)cc(-c2ccccc2)s1
InChIInChI=1S/C17H14OS/c1-3-8-13(4-2)16-11-15(18)12-17(19-16)14-9-6-5-7-10-14/h3-12H,1-2H2/b13-8+
InChIKeyUXFUFHYSSCFHQS-MDWZMJQESA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one (CID 142551888) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one is C=C/C=C(\C=C)c1cc(=O)cc(-c2ccccc2)s1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one?
The InChIKey is UXFUFHYSSCFHQS-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14OS/c1-3-8-13(4-2)16-11-15(18)12-17(19-16)14-9-6-5-7-10-14/h3-12H,1-2H2/b13-8+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one?
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one has a molecular weight of 266.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylthiopyran-4-one is sourced from PubChem (CID 142551888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).