3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene

C28H34F2O2S — CID 163262123

IUPAC3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
SMILESCC(C)CCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F
InChIInChI=1S/C28H34F2O2S/c1-17(2)13-14-31-23-11-9-21-22-10-12-24(26(30)28(22)33-27(21)25(23)29)32-16-20-7-5-19(6-8-20)15-18-3-4-18/h9-12,17-20H,3-8,13-16H2,1-2H3
InChIKeyIONBLCFYQSHMEN-UHFFFAOYSA-N
MW472.64 g/mol
LogP8.74
Rot. Bonds9

About 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene

3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene (PubChem CID 163262123) has the molecular formula C28H34F2O2S and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene.

Molecular Properties

Compound Name3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
PubChem CID163262123
Molecular FormulaC28H34F2O2S
Molecular Weight472.64 g/mol
Exact Mass472.22
IUPAC Name3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
SMILESCC(C)CCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F
InChIInChI=1S/C28H34F2O2S/c1-17(2)13-14-31-23-11-9-21-22-10-12-24(26(30)28(22)33-27(21)25(23)29)32-16-20-7-5-19(6-8-20)15-18-3-4-18/h9-12,17-20H,3-8,13-16H2,1-2H3
InChIKeyIONBLCFYQSHMEN-UHFFFAOYSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene?
The IUPAC name of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene (CID 163262123) is 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene.
What is the SMILES notation for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene?
The canonical SMILES for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene is CC(C)CCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F.
What is the InChIKey of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene?
The InChIKey is IONBLCFYQSHMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O2S/c1-17(2)13-14-31-23-11-9-21-22-10-12-24(26(30)28(22)33-27(21)25(23)29)32-16-20-7-5-19(6-8-20)15-18-3-4-18/h9-12,17-20H,3-8,13-16H2,1-2H3.
What are the key properties of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene?
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene has a molecular weight of 472.64 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene is sourced from PubChem (CID 163262123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).