2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene

C12H14S — CID 130391131

IUPAC2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene
SMILESC=C/C=C\C=C/Cc1ccc(C)s1
InChIInChI=1S/C12H14S/c1-3-4-5-6-7-8-12-10-9-11(2)13-12/h3-7,9-10H,1,8H2,2H3/b5-4-,7-6-
InChIKeyASPUMQHTWDWLGA-RZSVFLSASA-N
MW190.31 g/mol
LogP3.90
Rot. Bonds4

About 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene

2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene (PubChem CID 130391131) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene
PubChem CID130391131
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene
SMILESC=C/C=C\C=C/Cc1ccc(C)s1
InChIInChI=1S/C12H14S/c1-3-4-5-6-7-8-12-10-9-11(2)13-12/h3-7,9-10H,1,8H2,2H3/b5-4-,7-6-
InChIKeyASPUMQHTWDWLGA-RZSVFLSASA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.90
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-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene?
The IUPAC name of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene (CID 130391131) is 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene.
What is the SMILES notation for 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene?
The canonical SMILES for 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene is C=C/C=C\C=C/Cc1ccc(C)s1.
What is the InChIKey of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene?
The InChIKey is ASPUMQHTWDWLGA-RZSVFLSASA-N. The full InChI is InChI=1S/C12H14S/c1-3-4-5-6-7-8-12-10-9-11(2)13-12/h3-7,9-10H,1,8H2,2H3/b5-4-,7-6-.
What are the key properties of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene?
2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene has a molecular weight of 190.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene is sourced from PubChem (CID 130391131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).