2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene

C40H48S2 — CID 160658929

IUPAC2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene
SMILESC/C=C/C=C/C=C/c1ccc(C)cc1.C/C=C/C=C/C=C/c1ccc(C)s1.Cc1ccc(C)cc1.Cc1ccc(C)s1
InChIInChI=1S/C14H16.C12H14S.C8H10.C6H8S/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-3-4-5-6-7-8-12-10-9-11(2)13-12;1-7-3-5-8(2)6-4-7;1-5-3-4-6(2)7-5/h3-12H,1-2H3;3-10H,1-2H3;3-6H,1-2H3;3-4H,1-2H3/b2*4-3+,6-5+,8-7+;;
InChIKeyRLKJRIKAPBDQNK-WAEKYYKZSA-N
MW592.96 g/mol
LogP13.01
Rot. Bonds6

About 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene

2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene (PubChem CID 160658929) has the molecular formula C40H48S2 and a molecular weight of 592.96 g/mol. Its IUPAC name is 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene.

Molecular Properties

Compound Name2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene
PubChem CID160658929
Molecular FormulaC40H48S2
Molecular Weight592.96 g/mol
Exact Mass592.32
IUPAC Name2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene
SMILESC/C=C/C=C/C=C/c1ccc(C)cc1.C/C=C/C=C/C=C/c1ccc(C)s1.Cc1ccc(C)cc1.Cc1ccc(C)s1
InChIInChI=1S/C14H16.C12H14S.C8H10.C6H8S/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-3-4-5-6-7-8-12-10-9-11(2)13-12;1-7-3-5-8(2)6-4-7;1-5-3-4-6(2)7-5/h3-12H,1-2H3;3-10H,1-2H3;3-6H,1-2H3;3-4H,1-2H3/b2*4-3+,6-5+,8-7+;;
InChIKeyRLKJRIKAPBDQNK-WAEKYYKZSA-N
XLogP13.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene?
The IUPAC name of 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene (CID 160658929) is 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene.
What is the SMILES notation for 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene?
The canonical SMILES for 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene is C/C=C/C=C/C=C/c1ccc(C)cc1.C/C=C/C=C/C=C/c1ccc(C)s1.Cc1ccc(C)cc1.Cc1ccc(C)s1.
What is the InChIKey of 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene?
The InChIKey is RLKJRIKAPBDQNK-WAEKYYKZSA-N. The full InChI is InChI=1S/C14H16.C12H14S.C8H10.C6H8S/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-3-4-5-6-7-8-12-10-9-11(2)13-12;1-7-3-5-8(2)6-4-7;1-5-3-4-6(2)7-5/h3-12H,1-2H3;3-10H,1-2H3;3-6H,1-2H3;3-4H,1-2H3/b2*4-3+,6-5+,8-7+;;.
What are the key properties of 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene?
2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene has a molecular weight of 592.96 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene is sourced from PubChem (CID 160658929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).