2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran

C20H22S — CID 89383397

IUPAC2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran
SMILESC=C1C=C(C(=C)/C=C\C=C/C)C=C(/C=C/C=C\C=C/C)S1
InChIInChI=1S/C20H22S/c1-5-7-9-10-12-14-20-16-19(15-18(4)21-20)17(3)13-11-8-6-2/h5-16H,3-4H2,1-2H3/b7-5-,8-6-,10-9-,13-11-,14-12+
InChIKeyIZUYWZOZYZOEBQ-ISDKJXRSSA-N
MW294.46 g/mol
LogP6.43
Rot. Bonds6

About 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran

2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran (PubChem CID 89383397) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran.

Molecular Properties

Compound Name2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran
PubChem CID89383397
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran
SMILESC=C1C=C(C(=C)/C=C\C=C/C)C=C(/C=C/C=C\C=C/C)S1
InChIInChI=1S/C20H22S/c1-5-7-9-10-12-14-20-16-19(15-18(4)21-20)17(3)13-11-8-6-2/h5-16H,3-4H2,1-2H3/b7-5-,8-6-,10-9-,13-11-,14-12+
InChIKeyIZUYWZOZYZOEBQ-ISDKJXRSSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran?
The IUPAC name of 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran (CID 89383397) is 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran.
What is the SMILES notation for 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran?
The canonical SMILES for 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran is C=C1C=C(C(=C)/C=C\C=C/C)C=C(/C=C/C=C\C=C/C)S1.
What is the InChIKey of 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran?
The InChIKey is IZUYWZOZYZOEBQ-ISDKJXRSSA-N. The full InChI is InChI=1S/C20H22S/c1-5-7-9-10-12-14-20-16-19(15-18(4)21-20)17(3)13-11-8-6-2/h5-16H,3-4H2,1-2H3/b7-5-,8-6-,10-9-,13-11-,14-12+.
What are the key properties of 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran?
2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran has a molecular weight of 294.46 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methylidenethiopyran is sourced from PubChem (CID 89383397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).