3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

C26H42F2O2S — CID 149021986

IUPAC3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCCCC1CCC(COC2CCC3C4CCC(OCC5CC5)C(F)C4SC3C2F)CC1
InChIInChI=1S/C26H42F2O2S/c1-2-3-16-4-6-17(7-5-16)14-29-21-12-10-19-20-11-13-22(30-15-18-8-9-18)24(28)26(20)31-25(19)23(21)27/h16-26H,2-15H2,1H3
InChIKeyXBCRNWRRNWRZFD-UHFFFAOYSA-N
MW456.68 g/mol
LogP6.75
Rot. Bonds8

About 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 149021986) has the molecular formula C26H42F2O2S and a molecular weight of 456.68 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID149021986
Molecular FormulaC26H42F2O2S
Molecular Weight456.68 g/mol
Exact Mass456.29
IUPAC Name3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCCCC1CCC(COC2CCC3C4CCC(OCC5CC5)C(F)C4SC3C2F)CC1
InChIInChI=1S/C26H42F2O2S/c1-2-3-16-4-6-17(7-5-16)14-29-21-12-10-19-20-11-13-22(30-15-18-8-9-18)24(28)26(20)31-25(19)23(21)27/h16-26H,2-15H2,1H3
InChIKeyXBCRNWRRNWRZFD-UHFFFAOYSA-N
XLogP6.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene with MolForge

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Related Compounds

3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 149059945
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
CID 90437547
2-(cyclopentylmethoxy)-4-propylcyclohexan-1-amine
CID 66322821
1-ethyl-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane
CID 22886261
1-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886280
ethane;propane;propylcyclopropane
CID 145406182
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 140565843
4-[3-ethyl-4-[2-ethyl-4-[(4-propylcyclohexyl)methoxy]cyclohexyl]cyclohexyl]butan-1-ol
CID 140677431
(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 90437164

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The IUPAC name of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 149021986) is 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The canonical SMILES for 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is CCCC1CCC(COC2CCC3C4CCC(OCC5CC5)C(F)C4SC3C2F)CC1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is XBCRNWRRNWRZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2O2S/c1-2-3-16-4-6-17(7-5-16)14-29-21-12-10-19-20-11-13-22(30-15-18-8-9-18)24(28)26(20)31-25(19)23(21)27/h16-26H,2-15H2,1H3.
What are the key properties of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 456.68 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 149021986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).