2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene

C13H13FS — CID 156578989

IUPAC2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
SMILESCC1=CC=CC2C3=C(CCC(F)=C3)SC12
InChIInChI=1S/C13H13FS/c1-8-3-2-4-10-11-7-9(14)5-6-12(11)15-13(8)10/h2-4,7,10,13H,5-6H2,1H3
InChIKeyHLMNOGWBWHGAFW-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.14
Rot. Bonds

About 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene

2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene (PubChem CID 156578989) has the molecular formula C13H13FS and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene.

Molecular Properties

Compound Name2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
PubChem CID156578989
Molecular FormulaC13H13FS
Molecular Weight220.31 g/mol
Exact Mass220.07
IUPAC Name2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
SMILESCC1=CC=CC2C3=C(CCC(F)=C3)SC12
InChIInChI=1S/C13H13FS/c1-8-3-2-4-10-11-7-9(14)5-6-12(11)15-13(8)10/h2-4,7,10,13H,5-6H2,1H3
InChIKeyHLMNOGWBWHGAFW-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene?
The IUPAC name of 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene (CID 156578989) is 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene.
What is the SMILES notation for 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene?
The canonical SMILES for 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene is CC1=CC=CC2C3=C(CCC(F)=C3)SC12.
What is the InChIKey of 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene?
The InChIKey is HLMNOGWBWHGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FS/c1-8-3-2-4-10-11-7-9(14)5-6-12(11)15-13(8)10/h2-4,7,10,13H,5-6H2,1H3.
What are the key properties of 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene?
2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene has a molecular weight of 220.31 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene is sourced from PubChem (CID 156578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).