7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C15H26F2S — CID 145271629

IUPAC7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCC(C)C(F)C1SC2C(F)C(C)CCC2C1C
InChIInChI=1S/C15H26F2S/c1-5-8(2)12(16)14-10(4)11-7-6-9(3)13(17)15(11)18-14/h8-15H,5-7H2,1-4H3
InChIKeyGNVCONFHGWRHTP-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.87
Rot. Bonds3

About 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 145271629) has the molecular formula C15H26F2S and a molecular weight of 276.44 g/mol. Its IUPAC name is 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID145271629
Molecular FormulaC15H26F2S
Molecular Weight276.44 g/mol
Exact Mass276.17
IUPAC Name7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCCC(C)C(F)C1SC2C(F)C(C)CCC2C1C
InChIInChI=1S/C15H26F2S/c1-5-8(2)12(16)14-10(4)11-7-6-9(3)13(17)15(11)18-14/h8-15H,5-7H2,1-4H3
InChIKeyGNVCONFHGWRHTP-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene with MolForge

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Related Compounds

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
4,6-Difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 142604642
7-Fluoro-2-(1-fluoro-2-methylpropyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 144922825
CID 173768107
CID 173768107
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
2,3-Dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 12575101
3,6-Dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 20583883
3-Propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 58030262
(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 59062056

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 145271629) is 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CCC(C)C(F)C1SC2C(F)C(C)CCC2C1C.
What is the InChIKey of 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is GNVCONFHGWRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2S/c1-5-8(2)12(16)14-10(4)11-7-6-9(3)13(17)15(11)18-14/h8-15H,5-7H2,1-4H3.
What are the key properties of 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 276.44 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 145271629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).