3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene

C18H12F4O2S — CID 170268603

IUPAC3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene
SMILESFC(F)=COc1ccc2c(sc3c(F)c(OCC4CC4)ccc32)c1F
InChIInChI=1S/C18H12F4O2S/c19-14(20)8-24-13-6-4-11-10-3-5-12(23-7-9-1-2-9)15(21)17(10)25-18(11)16(13)22/h3-6,8-9H,1-2,7H2
InChIKeyLPTPNVPXHMIBID-UHFFFAOYSA-N
MW368.35 g/mol
LogP6.24
Rot. Bonds5

About 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene

3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene (PubChem CID 170268603) has the molecular formula C18H12F4O2S and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene
PubChem CID170268603
Molecular FormulaC18H12F4O2S
Molecular Weight368.35 g/mol
Exact Mass368.05
IUPAC Name3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene
SMILESFC(F)=COc1ccc2c(sc3c(F)c(OCC4CC4)ccc32)c1F
InChIInChI=1S/C18H12F4O2S/c19-14(20)8-24-13-6-4-11-10-3-5-12(23-7-9-1-2-9)15(21)17(10)25-18(11)16(13)22/h3-6,8-9H,1-2,7H2
InChIKeyLPTPNVPXHMIBID-UHFFFAOYSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyloxy-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene
CID 170268610
3-(cyclobutylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzofuran
CID 170268630
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
CID 163262123
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379
3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
CID 138465048
3-(cyclopropylmethoxy)-4,6-difluoro-8-propylnaphtho[2,3-b][1]benzothiole
CID 156511879
3-(cyclobutylmethoxy)-4,6-difluoro-7-methyldibenzofuran;3-(cyclobutylmethoxy)-4,6-difluoro-7-methyldibenzothiophene;3-(cyclopentylmethoxy)-4,6-difluoro-7-methyldibenzofuran;3-(cyclopentylmethoxy)-4,6-difluoro-7-methyldibenzothiophene;3-(cyclopropylmethoxy)-4,6-difluoro-7-methyldibenzofuran;3-(cyclopropylmethoxy)-4,6-difluoro-7-methyldibenzothiophene
CID 161159773
8-ethyl-4,6-difluoro-3-[(4-methylcyclohexyl)methoxy]naphtho[2,3-b][1]benzothiole
CID 156511858
7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene
CID 164546211
3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
CID 156511865
2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-[(E)-prop-1-enoxy]benzene
CID 90161461

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene?
The IUPAC name of 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene (CID 170268603) is 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene.
What is the SMILES notation for 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene?
The canonical SMILES for 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene is FC(F)=COc1ccc2c(sc3c(F)c(OCC4CC4)ccc32)c1F.
What is the InChIKey of 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene?
The InChIKey is LPTPNVPXHMIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O2S/c19-14(20)8-24-13-6-4-11-10-3-5-12(23-7-9-1-2-9)15(21)17(10)25-18(11)16(13)22/h3-6,8-9H,1-2,7H2.
What are the key properties of 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene?
3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene has a molecular weight of 368.35 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene is sourced from PubChem (CID 170268603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).