5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C9H14FS+ — CID 163997485

IUPAC5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILES[CH2+]C1CC2CC(F)CCC2S1
InChIInChI=1S/C9H14FS/c1-6-4-7-5-8(10)2-3-9(7)11-6/h6-9H,1-5H2/q+1
InChIKeyUFZJRIGWFCEDGL-UHFFFAOYSA-N
MW173.28 g/mol
LogP2.83
Rot. Bonds

About 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 163997485) has the molecular formula C9H14FS+ and a molecular weight of 173.28 g/mol. Its IUPAC name is 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID163997485
Molecular FormulaC9H14FS+
Molecular Weight173.28 g/mol
Exact Mass173.08
IUPAC Name5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILES[CH2+]C1CC2CC(F)CCC2S1
InChIInChI=1S/C9H14FS/c1-6-4-7-5-8(10)2-3-9(7)11-6/h6-9H,1-5H2/q+1
InChIKeyUFZJRIGWFCEDGL-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Octahydrobenzothiophene
CID 567499
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
5-Fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 44558396
2-Propyloctahydro-1-benzothiophene
CID 587940
8-n-Hexyl-cis-7-thiabicyclo[4.3.0]nonane
CID 588058
Benzo[b]thiophene, octahydro-, cis-
CID 13225235
Benzo[c]thiophene, octahydro-, trans-
CID 91700602
Benzo[b]thiophene, octahydro-, trans-
CID 91717726
2,3-Dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 12575101
(7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 12602746

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 163997485) is 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is [CH2+]C1CC2CC(F)CCC2S1.
What is the InChIKey of 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is UFZJRIGWFCEDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FS/c1-6-4-7-5-8(10)2-3-9(7)11-6/h6-9H,1-5H2/q+1.
What are the key properties of 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 173.28 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 163997485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).