3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene

C8H9FS — CID 54560691

IUPAC3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
SMILESFC1CSC2C=CC=CC12
InChIInChI=1S/C8H9FS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6-8H,5H2
InChIKeyRZUUGHIFDGEPLM-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.18
Rot. Bonds

About 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene

3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene (PubChem CID 54560691) has the molecular formula C8H9FS and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
PubChem CID54560691
Molecular FormulaC8H9FS
Molecular Weight156.22 g/mol
Exact Mass156.04
IUPAC Name3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
SMILESFC1CSC2C=CC=CC12
InChIInChI=1S/C8H9FS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6-8H,5H2
InChIKeyRZUUGHIFDGEPLM-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3a,7a-Dihydro-1-benzothiophene
CID 18380278
2,3,3a,7a-Tetrahydro-1-benzothiophene
CID 19417554
Tetrahydrobenzothiophene
CID 19831276
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
4-fluoro-7a-methyl-3aH-1-benzothiophene
CID 146626505
6-Fluoro-2,3,3a,4-tetrahydro-1-benzothiophene
CID 153836329
7-Fluoro-6-methyl-5,6-dihydro-1-benzothiophene
CID 155372178
2-Fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
CID 156578989
(7aR)-7-fluoro-7a-methyl-3aH-1-benzothiophene
CID 167158508
2-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
CID 175143908
3-Methyl-6-(trifluoromethyl)-3a,4-dihydro-1-benzothiophene
CID 154555447

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene?
The IUPAC name of 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene (CID 54560691) is 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene.
What is the SMILES notation for 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene?
The canonical SMILES for 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene is FC1CSC2C=CC=CC12.
What is the InChIKey of 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene?
The InChIKey is RZUUGHIFDGEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6-8H,5H2.
What are the key properties of 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene?
3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene has a molecular weight of 156.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene is sourced from PubChem (CID 54560691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).