2-methyl-1-benzothiophene 1-oxide

C9H8OS — CID 5463135

IUPAC2-methyl-1-benzothiophene 1-oxide
SMILESCC1=Cc2ccccc2S1=O
InChIInChI=1S/C9H8OS/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-6H,1H3
InChIKeyVFLOQABPXXBZGJ-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.17
Rot. Bonds

About 2-methyl-1-benzothiophene 1-oxide

2-methyl-1-benzothiophene 1-oxide (PubChem CID 5463135) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methyl-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name2-methyl-1-benzothiophene 1-oxide
PubChem CID5463135
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name2-methyl-1-benzothiophene 1-oxide
SMILESCC1=Cc2ccccc2S1=O
InChIInChI=1S/C9H8OS/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-6H,1H3
InChIKeyVFLOQABPXXBZGJ-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-benzothiophene 1-oxide?
The IUPAC name of 2-methyl-1-benzothiophene 1-oxide (CID 5463135) is 2-methyl-1-benzothiophene 1-oxide.
What is the SMILES notation for 2-methyl-1-benzothiophene 1-oxide?
The canonical SMILES for 2-methyl-1-benzothiophene 1-oxide is CC1=Cc2ccccc2S1=O.
What is the InChIKey of 2-methyl-1-benzothiophene 1-oxide?
The InChIKey is VFLOQABPXXBZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-6H,1H3.
What are the key properties of 2-methyl-1-benzothiophene 1-oxide?
2-methyl-1-benzothiophene 1-oxide has a molecular weight of 164.23 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-benzothiophene 1-oxide is sourced from PubChem (CID 5463135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).