1-benzofuran;2-benzothiophene

C16H12OS — CID 158166060

IUPAC1-benzofuran;2-benzothiophene
SMILESc1ccc2cscc2c1.c1ccc2occc2c1
InChIInChI=1S/C8H6O.C8H6S/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1/h2*1-6H
InChIKeyFWVXGLSNFIPMKO-UHFFFAOYSA-N
MW252.34 g/mol
LogP5.33
Rot. Bonds

About 1-benzofuran;2-benzothiophene

1-benzofuran;2-benzothiophene (PubChem CID 158166060) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-benzofuran;2-benzothiophene.

Molecular Properties

Compound Name1-benzofuran;2-benzothiophene
PubChem CID158166060
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC Name1-benzofuran;2-benzothiophene
SMILESc1ccc2cscc2c1.c1ccc2occc2c1
InChIInChI=1S/C8H6O.C8H6S/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1/h2*1-6H
InChIKeyFWVXGLSNFIPMKO-UHFFFAOYSA-N
XLogP5.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;2-benzothiophene?
The IUPAC name of 1-benzofuran;2-benzothiophene (CID 158166060) is 1-benzofuran;2-benzothiophene.
What is the SMILES notation for 1-benzofuran;2-benzothiophene?
The canonical SMILES for 1-benzofuran;2-benzothiophene is c1ccc2cscc2c1.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;2-benzothiophene?
The InChIKey is FWVXGLSNFIPMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C8H6S/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1/h2*1-6H.
What are the key properties of 1-benzofuran;2-benzothiophene?
1-benzofuran;2-benzothiophene has a molecular weight of 252.34 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;2-benzothiophene is sourced from PubChem (CID 158166060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).