3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene

C9H9FS — CID 166819398

IUPAC3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene
SMILESCC1=c2scc(F)c2=CCC1
InChIInChI=1S/C9H9FS/c1-6-3-2-4-7-8(10)5-11-9(6)7/h4-5H,2-3H2,1H3
InChIKeyCFPCXULCWCHFCJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.63
Rot. Bonds

About 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene

3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene (PubChem CID 166819398) has the molecular formula C9H9FS and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene
PubChem CID166819398
Molecular FormulaC9H9FS
Molecular Weight168.24 g/mol
Exact Mass168.04
IUPAC Name3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene
SMILESCC1=c2scc(F)c2=CCC1
InChIInChI=1S/C9H9FS/c1-6-3-2-4-7-8(10)5-11-9(6)7/h4-5H,2-3H2,1H3
InChIKeyCFPCXULCWCHFCJ-UHFFFAOYSA-N
XLogP1.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene?
The IUPAC name of 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene (CID 166819398) is 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene.
What is the SMILES notation for 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene?
The canonical SMILES for 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene is CC1=c2scc(F)c2=CCC1.
What is the InChIKey of 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene?
The InChIKey is CFPCXULCWCHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FS/c1-6-3-2-4-7-8(10)5-11-9(6)7/h4-5H,2-3H2,1H3.
What are the key properties of 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene?
3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene has a molecular weight of 168.24 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methyl-5,6-dihydro-1-benzothiophene is sourced from PubChem (CID 166819398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).