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

C9H15FS — CID 44558396

IUPAC5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1CSC2CCC(F)CC12
InChIInChI=1S/C9H15FS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h6-9H,2-5H2,1H3
InChIKeyLVGGJDOUVFOEDM-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.88
Rot. Bonds

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

5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 44558396) has the molecular formula C9H15FS and a molecular weight of 174.28 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID44558396
Molecular FormulaC9H15FS
Molecular Weight174.28 g/mol
Exact Mass174.09
IUPAC Name5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1CSC2CCC(F)CC12
InChIInChI=1S/C9H15FS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h6-9H,2-5H2,1H3
InChIKeyLVGGJDOUVFOEDM-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
1-Fluoro-4-(1-propan-2-ylsulfanylpropan-2-yl)cyclohexane
CID 71173731
4,6-Difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 118136331
5-(Trifluoromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-5-ium
CID 140458193
7-Fluoro-2-(1-fluoro-2-methylpropyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 144922825
7-Fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 145271629
5-Fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 163997485
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 44558396) is 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CC1CSC2CCC(F)CC12.
What is the InChIKey of 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is LVGGJDOUVFOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h6-9H,2-5H2,1H3.
What are the key properties of 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 174.28 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 44558396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).