3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole

C23H19F3OS — CID 156511865

IUPAC3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
SMILESCCc1ccc2cc3c(sc4c(F)c(OCC5CCC5)ccc43)c(F)c2c1F
InChIInChI=1S/C23H19F3OS/c1-2-13-6-7-14-10-16-15-8-9-17(27-11-12-4-3-5-12)20(25)22(15)28-23(16)21(26)18(14)19(13)24/h6-10,12H,2-5,11H2,1H3
InChIKeyCKNQSUCXIKCCCD-UHFFFAOYSA-N
MW400.47 g/mol
LogP7.37
Rot. Bonds4

About 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole

3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole (PubChem CID 156511865) has the molecular formula C23H19F3OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
PubChem CID156511865
Molecular FormulaC23H19F3OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
SMILESCCc1ccc2cc3c(sc4c(F)c(OCC5CCC5)ccc43)c(F)c2c1F
InChIInChI=1S/C23H19F3OS/c1-2-13-6-7-14-10-16-15-8-9-17(27-11-12-4-3-5-12)20(25)22(15)28-23(16)21(26)18(14)19(13)24/h6-10,12H,2-5,11H2,1H3
InChIKeyCKNQSUCXIKCCCD-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole?
The IUPAC name of 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole (CID 156511865) is 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole?
The canonical SMILES for 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole is CCc1ccc2cc3c(sc4c(F)c(OCC5CCC5)ccc43)c(F)c2c1F.
What is the InChIKey of 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole?
The InChIKey is CKNQSUCXIKCCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3OS/c1-2-13-6-7-14-10-16-15-8-9-17(27-11-12-4-3-5-12)20(25)22(15)28-23(16)21(26)18(14)19(13)24/h6-10,12H,2-5,11H2,1H3.
What are the key properties of 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole?
3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole has a molecular weight of 400.47 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 156511865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).