2-benzyl-1-benzothiophene

C15H12S — CID 12758157

IUPAC2-benzyl-1-benzothiophene
SMILESc1ccc(Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C15H12S/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15(13)16-14/h1-9,11H,10H2
InChIKeyICSJVDUSLIMVNZ-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.49
Rot. Bonds2

About 2-benzyl-1-benzothiophene

2-benzyl-1-benzothiophene (PubChem CID 12758157) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-benzyl-1-benzothiophene.

Molecular Properties

Compound Name2-benzyl-1-benzothiophene
PubChem CID12758157
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name2-benzyl-1-benzothiophene
SMILESc1ccc(Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C15H12S/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15(13)16-14/h1-9,11H,10H2
InChIKeyICSJVDUSLIMVNZ-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-benzothiophene?
The IUPAC name of 2-benzyl-1-benzothiophene (CID 12758157) is 2-benzyl-1-benzothiophene.
What is the SMILES notation for 2-benzyl-1-benzothiophene?
The canonical SMILES for 2-benzyl-1-benzothiophene is c1ccc(Cc2cc3ccccc3s2)cc1.
What is the InChIKey of 2-benzyl-1-benzothiophene?
The InChIKey is ICSJVDUSLIMVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15(13)16-14/h1-9,11H,10H2.
What are the key properties of 2-benzyl-1-benzothiophene?
2-benzyl-1-benzothiophene has a molecular weight of 224.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-benzothiophene is sourced from PubChem (CID 12758157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).