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

C28H46F2O2S — CID 149059945

IUPAC3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCCCCCC1CCC(COC2CCC3C4CCC(OCC5CC5)C(F)C4SC3C2F)CC1
InChIInChI=1S/C28H46F2O2S/c1-2-3-4-5-18-6-8-19(9-7-18)16-31-23-14-12-21-22-13-15-24(32-17-20-10-11-20)26(30)28(22)33-27(21)25(23)29/h18-28H,2-17H2,1H3
InChIKeyQAZIBMYSTNKGAD-UHFFFAOYSA-N
MW484.74 g/mol
LogP7.53
Rot. Bonds10

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

3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 149059945) has the molecular formula C28H46F2O2S and a molecular weight of 484.74 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID149059945
Molecular FormulaC28H46F2O2S
Molecular Weight484.74 g/mol
Exact Mass484.32
IUPAC Name3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCCCCCC1CCC(COC2CCC3C4CCC(OCC5CC5)C(F)C4SC3C2F)CC1
InChIInChI=1S/C28H46F2O2S/c1-2-3-4-5-18-6-8-19(9-7-18)16-31-23-14-12-21-22-13-15-24(32-17-20-10-11-20)26(30)28(22)33-27(21)25(23)29/h18-28H,2-17H2,1H3
InChIKeyQAZIBMYSTNKGAD-UHFFFAOYSA-N
XLogP7.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)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-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 149021986
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
hexane;pentylcyclopropane
CID 159592467
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 140565843
1-methyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane
CID 20516714
1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene
CID 19870097
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1-fluoro-4-heptylcyclohexane
CID 71196298

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)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-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 149059945) is 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)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-pentylcyclohexyl)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-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is CCCCCC1CCC(COC2CCC3C4CCC(OCC5CC5)C(F)C4SC3C2F)CC1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is QAZIBMYSTNKGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46F2O2S/c1-2-3-4-5-18-6-8-19(9-7-18)16-31-23-14-12-21-22-13-15-24(32-17-20-10-11-20)26(30)28(22)33-27(21)25(23)29/h18-28H,2-17H2,1H3.
What are the key properties of 3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 484.74 g/mol, XLogP of 7.53, 10 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-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 149059945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).