3-(3-phenylprop-1-ynyl)thiophene

C13H10S — CID 135010577

IUPAC3-(3-phenylprop-1-ynyl)thiophene
SMILESC(#Cc1ccsc1)Cc1ccccc1
InChIInChI=1S/C13H10S/c1-2-5-12(6-3-1)7-4-8-13-9-10-14-11-13/h1-3,5-6,9-11H,7H2
InChIKeyCPXDBFHHHBMISB-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.34
Rot. Bonds1

About 3-(3-phenylprop-1-ynyl)thiophene

3-(3-phenylprop-1-ynyl)thiophene (PubChem CID 135010577) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(3-phenylprop-1-ynyl)thiophene.

Molecular Properties

Compound Name3-(3-phenylprop-1-ynyl)thiophene
PubChem CID135010577
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name3-(3-phenylprop-1-ynyl)thiophene
SMILESC(#Cc1ccsc1)Cc1ccccc1
InChIInChI=1S/C13H10S/c1-2-5-12(6-3-1)7-4-8-13-9-10-14-11-13/h1-3,5-6,9-11H,7H2
InChIKeyCPXDBFHHHBMISB-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-1-ynyl)thiophene?
The IUPAC name of 3-(3-phenylprop-1-ynyl)thiophene (CID 135010577) is 3-(3-phenylprop-1-ynyl)thiophene.
What is the SMILES notation for 3-(3-phenylprop-1-ynyl)thiophene?
The canonical SMILES for 3-(3-phenylprop-1-ynyl)thiophene is C(#Cc1ccsc1)Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-1-ynyl)thiophene?
The InChIKey is CPXDBFHHHBMISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-2-5-12(6-3-1)7-4-8-13-9-10-14-11-13/h1-3,5-6,9-11H,7H2.
What are the key properties of 3-(3-phenylprop-1-ynyl)thiophene?
3-(3-phenylprop-1-ynyl)thiophene has a molecular weight of 198.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-1-ynyl)thiophene is sourced from PubChem (CID 135010577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).