2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene

C13H10S — CID 14162534

IUPAC2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene
SMILESC=C/C=C/C#Cc1ccc(C#CC)s1
InChIInChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5+
InChIKeyBTXGXNRHWLHJBS-AATRIKPKSA-N
MW198.29 g/mol
LogP3.21
Rot. Bonds1

About 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene

2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene (PubChem CID 14162534) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene.

Molecular Properties

Compound Name2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene
PubChem CID14162534
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene
SMILESC=C/C=C/C#Cc1ccc(C#CC)s1
InChIInChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5+
InChIKeyBTXGXNRHWLHJBS-AATRIKPKSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene?
The IUPAC name of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene (CID 14162534) is 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene.
What is the SMILES notation for 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene?
The canonical SMILES for 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene is C=C/C=C/C#Cc1ccc(C#CC)s1.
What is the InChIKey of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene?
The InChIKey is BTXGXNRHWLHJBS-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5+.
What are the key properties of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene?
2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene has a molecular weight of 198.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene is sourced from PubChem (CID 14162534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).