5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene

C9H9FS — CID 123954887

IUPAC5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
SMILESCC1=C(F)CC2C=CSC2=C1
InChIInChI=1S/C9H9FS/c1-6-4-9-7(2-3-11-9)5-8(6)10/h2-4,7H,5H2,1H3
InChIKeyRFCQAJLMXOMCGY-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.39
Rot. Bonds

About 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene

5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene (PubChem CID 123954887) has the molecular formula C9H9FS and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
PubChem CID123954887
Molecular FormulaC9H9FS
Molecular Weight168.24 g/mol
Exact Mass168.04
IUPAC Name5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
SMILESCC1=C(F)CC2C=CSC2=C1
InChIInChI=1S/C9H9FS/c1-6-4-9-7(2-3-11-9)5-8(6)10/h2-4,7H,5H2,1H3
InChIKeyRFCQAJLMXOMCGY-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3a,7a-Dihydro-1-benzothiophene
CID 18380278
7,7a-Dihydrobenzothiophen
CID 21584106
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
3-Fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54560691
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(6S)-6-(fluoromethyl)-3,6-dimethyl-5H-1-benzothiophene
CID 89233480
6-fluoro-3-methyl-5-methylidene-6H-1-benzothiophene
CID 89233565
10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
13-Fluoro-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,10,13-hexaene
CID 91527849
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene?
The IUPAC name of 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene (CID 123954887) is 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene.
What is the SMILES notation for 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene?
The canonical SMILES for 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene is CC1=C(F)CC2C=CSC2=C1.
What is the InChIKey of 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene?
The InChIKey is RFCQAJLMXOMCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FS/c1-6-4-9-7(2-3-11-9)5-8(6)10/h2-4,7H,5H2,1H3.
What are the key properties of 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene?
5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene has a molecular weight of 168.24 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-3a,4-dihydro-1-benzothiophene is sourced from PubChem (CID 123954887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).