4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane

C22H38F2S — CID 142604641

IUPAC4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane
SMILESCC.CC1CCC(C2CCC3C4CCC(C)C(F)C4SC3C2F)CC1
InChIInChI=1S/C20H32F2S.C2H6/c1-11-3-6-13(7-4-11)14-9-10-16-15-8-5-12(2)17(21)19(15)23-20(16)18(14)22;1-2/h11-20H,3-10H2,1-2H3;1-2H3
InChIKeyZXKYBQLLQJQXEV-UHFFFAOYSA-N
MW372.61 g/mol
LogP7.07
Rot. Bonds1

About 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane

4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane (PubChem CID 142604641) has the molecular formula C22H38F2S and a molecular weight of 372.61 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane
PubChem CID142604641
Molecular FormulaC22H38F2S
Molecular Weight372.61 g/mol
Exact Mass372.27
IUPAC Name4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane
SMILESCC.CC1CCC(C2CCC3C4CCC(C)C(F)C4SC3C2F)CC1
InChIInChI=1S/C20H32F2S.C2H6/c1-11-3-6-13(7-4-11)14-9-10-16-15-8-5-12(2)17(21)19(15)23-20(16)18(14)22;1-2/h11-20H,3-10H2,1-2H3;1-2H3
InChIKeyZXKYBQLLQJQXEV-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane with MolForge

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Related Compounds

2-[2,6-Difluoro-4-(4-methylcyclohexyl)cyclohexyl]-5-methylthiolane
CID 68233957
4,6-Difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 118136331
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
7-Fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 145271629
2,3-Difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 153354237
2-(4-Octylcyclohexyl)-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-b]thiophene
CID 68353182
3-Butyl-5-[4-(3-methylcyclohexyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 68395952
3-Methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 122521348
3,7-Dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 126748153
5-Cyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-5-ium
CID 140426673
1,2,3,4,4a,5a,6,7,8,9,9a,9b-Dodecahydrodibenzothiophene;ethane
CID 143808707

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
The IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane (CID 142604641) is 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane.
What is the SMILES notation for 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
The canonical SMILES for 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane is CC.CC1CCC(C2CCC3C4CCC(C)C(F)C4SC3C2F)CC1.
What is the InChIKey of 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
The InChIKey is ZXKYBQLLQJQXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2S.C2H6/c1-11-3-6-13(7-4-11)14-9-10-16-15-8-5-12(2)17(21)19(15)23-20(16)18(14)22;1-2/h11-20H,3-10H2,1-2H3;1-2H3.
What are the key properties of 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane has a molecular weight of 372.61 g/mol, XLogP of 7.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane is sourced from PubChem (CID 142604641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).