ethane;4-fluoro-3-methyl-1-benzothiophene

C13H19FS — CID 176569094

IUPACethane;4-fluoro-3-methyl-1-benzothiophene
SMILESCC.CC.Cc1csc2cccc(F)c12
InChIInChI=1S/C9H7FS.2C2H6/c1-6-5-11-8-4-2-3-7(10)9(6)8;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyPYCBPZCWPKCDTI-UHFFFAOYSA-N
MW226.36 g/mol
LogP5.40
Rot. Bonds

About ethane;4-fluoro-3-methyl-1-benzothiophene

ethane;4-fluoro-3-methyl-1-benzothiophene (PubChem CID 176569094) has the molecular formula C13H19FS and a molecular weight of 226.36 g/mol. Its IUPAC name is ethane;4-fluoro-3-methyl-1-benzothiophene.

Molecular Properties

Compound Nameethane;4-fluoro-3-methyl-1-benzothiophene
PubChem CID176569094
Molecular FormulaC13H19FS
Molecular Weight226.36 g/mol
Exact Mass226.12
IUPAC Nameethane;4-fluoro-3-methyl-1-benzothiophene
SMILESCC.CC.Cc1csc2cccc(F)c12
InChIInChI=1S/C9H7FS.2C2H6/c1-6-5-11-8-4-2-3-7(10)9(6)8;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyPYCBPZCWPKCDTI-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;4-fluoro-3-methyl-1-benzothiophene 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 ethane;4-fluoro-3-methyl-1-benzothiophene?
The IUPAC name of ethane;4-fluoro-3-methyl-1-benzothiophene (CID 176569094) is ethane;4-fluoro-3-methyl-1-benzothiophene.
What is the SMILES notation for ethane;4-fluoro-3-methyl-1-benzothiophene?
The canonical SMILES for ethane;4-fluoro-3-methyl-1-benzothiophene is CC.CC.Cc1csc2cccc(F)c12.
What is the InChIKey of ethane;4-fluoro-3-methyl-1-benzothiophene?
The InChIKey is PYCBPZCWPKCDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FS.2C2H6/c1-6-5-11-8-4-2-3-7(10)9(6)8;2*1-2/h2-5H,1H3;2*1-2H3.
What are the key properties of ethane;4-fluoro-3-methyl-1-benzothiophene?
ethane;4-fluoro-3-methyl-1-benzothiophene has a molecular weight of 226.36 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-3-methyl-1-benzothiophene is sourced from PubChem (CID 176569094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).