(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene

C9H9FS — CID 167158508

IUPAC(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene
SMILESC[C@@]12SC=CC1C=CC=C2F
InChIInChI=1S/C9H9FS/c1-9-7(5-6-11-9)3-2-4-8(9)10/h2-7H,1H3/t7?,9-/m1/s1
InChIKeyPTTCIWXQYDAXIP-NHSZFOGYSA-N
MW168.24 g/mol
LogP3.05
Rot. Bonds

About (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene

(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene (PubChem CID 167158508) has the molecular formula C9H9FS and a molecular weight of 168.24 g/mol. Its IUPAC name is (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene.

Molecular Properties

Compound Name(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene
PubChem CID167158508
Molecular FormulaC9H9FS
Molecular Weight168.24 g/mol
Exact Mass168.04
IUPAC Name(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene
SMILESC[C@@]12SC=CC1C=CC=C2F
InChIInChI=1S/C9H9FS/c1-9-7(5-6-11-9)3-2-4-8(9)10/h2-7H,1H3/t7?,9-/m1/s1
InChIKeyPTTCIWXQYDAXIP-NHSZFOGYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7aR)-7-fluoro-7a-methyl-3aH-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 (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene?
The IUPAC name of (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene (CID 167158508) is (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene.
What is the SMILES notation for (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene?
The canonical SMILES for (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene is C[C@@]12SC=CC1C=CC=C2F.
What is the InChIKey of (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene?
The InChIKey is PTTCIWXQYDAXIP-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H9FS/c1-9-7(5-6-11-9)3-2-4-8(9)10/h2-7H,1H3/t7?,9-/m1/s1.
What are the key properties of (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene?
(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene has a molecular weight of 168.24 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene is sourced from PubChem (CID 167158508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).