3-methyl-2-phenyl-1-benzothiophene

C15H12S — CID 614216

IUPAC3-methyl-2-phenyl-1-benzothiophene
SMILESCc1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C15H12S/c1-11-13-9-5-6-10-14(13)16-15(11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyBYLWUDAFLSDOJE-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.88
Rot. Bonds1

About 3-methyl-2-phenyl-1-benzothiophene

3-methyl-2-phenyl-1-benzothiophene (PubChem CID 614216) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-methyl-2-phenyl-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-2-phenyl-1-benzothiophene
PubChem CID614216
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name3-methyl-2-phenyl-1-benzothiophene
SMILESCc1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C15H12S/c1-11-13-9-5-6-10-14(13)16-15(11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyBYLWUDAFLSDOJE-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-1-benzothiophene?
The IUPAC name of 3-methyl-2-phenyl-1-benzothiophene (CID 614216) is 3-methyl-2-phenyl-1-benzothiophene.
What is the SMILES notation for 3-methyl-2-phenyl-1-benzothiophene?
The canonical SMILES for 3-methyl-2-phenyl-1-benzothiophene is Cc1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-methyl-2-phenyl-1-benzothiophene?
The InChIKey is BYLWUDAFLSDOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-11-13-9-5-6-10-14(13)16-15(11)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 3-methyl-2-phenyl-1-benzothiophene?
3-methyl-2-phenyl-1-benzothiophene has a molecular weight of 224.33 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-1-benzothiophene is sourced from PubChem (CID 614216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).