3-methyl-7-phenoxy-1-benzothiophene

C15H12OS — CID 23543487

IUPAC3-methyl-7-phenoxy-1-benzothiophene
SMILESCc1csc2c(Oc3ccccc3)cccc12
InChIInChI=1S/C15H12OS/c1-11-10-17-15-13(11)8-5-9-14(15)16-12-6-3-2-4-7-12/h2-10H,1H3
InChIKeySJGIHHWRYCGJGL-UHFFFAOYSA-N
MW240.33 g/mol
LogP5.00
Rot. Bonds2

About 3-methyl-7-phenoxy-1-benzothiophene

3-methyl-7-phenoxy-1-benzothiophene (PubChem CID 23543487) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-methyl-7-phenoxy-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-7-phenoxy-1-benzothiophene
PubChem CID23543487
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name3-methyl-7-phenoxy-1-benzothiophene
SMILESCc1csc2c(Oc3ccccc3)cccc12
InChIInChI=1S/C15H12OS/c1-11-10-17-15-13(11)8-5-9-14(15)16-12-6-3-2-4-7-12/h2-10H,1H3
InChIKeySJGIHHWRYCGJGL-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenoxy-1-benzothiophene?
The IUPAC name of 3-methyl-7-phenoxy-1-benzothiophene (CID 23543487) is 3-methyl-7-phenoxy-1-benzothiophene.
What is the SMILES notation for 3-methyl-7-phenoxy-1-benzothiophene?
The canonical SMILES for 3-methyl-7-phenoxy-1-benzothiophene is Cc1csc2c(Oc3ccccc3)cccc12.
What is the InChIKey of 3-methyl-7-phenoxy-1-benzothiophene?
The InChIKey is SJGIHHWRYCGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-11-10-17-15-13(11)8-5-9-14(15)16-12-6-3-2-4-7-12/h2-10H,1H3.
What are the key properties of 3-methyl-7-phenoxy-1-benzothiophene?
3-methyl-7-phenoxy-1-benzothiophene has a molecular weight of 240.33 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenoxy-1-benzothiophene is sourced from PubChem (CID 23543487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).