2,3-dibenzyl-4-prop-2-enylthiophene

C21H20S — CID 90003095

IUPAC2,3-dibenzyl-4-prop-2-enylthiophene
SMILESC=CCc1csc(Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C21H20S/c1-2-9-19-16-22-21(15-18-12-7-4-8-13-18)20(19)14-17-10-5-3-6-11-17/h2-8,10-13,16H,1,9,14-15H2
InChIKeyREXSMOLABARKBV-UHFFFAOYSA-N
MW304.46 g/mol
LogP5.66
Rot. Bonds6

About 2,3-dibenzyl-4-prop-2-enylthiophene

2,3-dibenzyl-4-prop-2-enylthiophene (PubChem CID 90003095) has the molecular formula C21H20S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2,3-dibenzyl-4-prop-2-enylthiophene.

Molecular Properties

Compound Name2,3-dibenzyl-4-prop-2-enylthiophene
PubChem CID90003095
Molecular FormulaC21H20S
Molecular Weight304.46 g/mol
Exact Mass304.13
IUPAC Name2,3-dibenzyl-4-prop-2-enylthiophene
SMILESC=CCc1csc(Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C21H20S/c1-2-9-19-16-22-21(15-18-12-7-4-8-13-18)20(19)14-17-10-5-3-6-11-17/h2-8,10-13,16H,1,9,14-15H2
InChIKeyREXSMOLABARKBV-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Phenylthiophene
CID 75473
2-Phenylthiophene
CID 69999
3-Methylbenzo[b]thiophene
CID 73817
3-Methyl-4-phenylthiophene
CID 11993868
2,5-Diphenylthiophene
CID 74050
1,3-Diphenylisobenzothiophene
CID 282476
Bbifsshxmkxrcb-uhfffaoysa-
CID 3562913
Tetraphenylthiophene
CID 74664
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 46850582
2,3-Diphenylthiophene
CID 2801736

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzyl-4-prop-2-enylthiophene?
The IUPAC name of 2,3-dibenzyl-4-prop-2-enylthiophene (CID 90003095) is 2,3-dibenzyl-4-prop-2-enylthiophene.
What is the SMILES notation for 2,3-dibenzyl-4-prop-2-enylthiophene?
The canonical SMILES for 2,3-dibenzyl-4-prop-2-enylthiophene is C=CCc1csc(Cc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2,3-dibenzyl-4-prop-2-enylthiophene?
The InChIKey is REXSMOLABARKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20S/c1-2-9-19-16-22-21(15-18-12-7-4-8-13-18)20(19)14-17-10-5-3-6-11-17/h2-8,10-13,16H,1,9,14-15H2.
What are the key properties of 2,3-dibenzyl-4-prop-2-enylthiophene?
2,3-dibenzyl-4-prop-2-enylthiophene has a molecular weight of 304.46 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzyl-4-prop-2-enylthiophene is sourced from PubChem (CID 90003095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).