3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene

C19H18O2S — CID 118460549

IUPAC3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene
SMILESC#COc1ccc2c(sc3c(C)c(OCCC)ccc32)c1C
InChIInChI=1S/C19H18O2S/c1-5-11-21-17-10-8-15-14-7-9-16(20-6-2)12(3)18(14)22-19(15)13(17)4/h2,7-10H,5,11H2,1,3-4H3
InChIKeyOJQKRNNVOXUUOY-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.43
Rot. Bonds4

About 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene

3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene (PubChem CID 118460549) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene.

Molecular Properties

Compound Name3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene
PubChem CID118460549
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene
SMILESC#COc1ccc2c(sc3c(C)c(OCCC)ccc32)c1C
InChIInChI=1S/C19H18O2S/c1-5-11-21-17-10-8-15-14-7-9-16(20-6-2)12(3)18(14)22-19(15)13(17)4/h2,7-10H,5,11H2,1,3-4H3
InChIKeyOJQKRNNVOXUUOY-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene
CID 159295512
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-ethoxy-7-ethyl-4,6-dimethyldibenzothiophene
CID 118460480
3-butoxy-7-ethyl-4,6-dimethyldibenzothiophene;4,6-dimethyl-3-propoxy-7-propyldibenzothiophene;3-ethoxy-4,6-dimethyl-7-propyldibenzothiophene;3-ethoxy-7-ethyl-4,6-dimethyldibenzothiophene;3-ethyl-4,6-dimethyl-7-pentoxydibenzothiophene;3-ethyl-4,6-dimethyl-7-propoxydibenzothiophene;3-ethyl-7-heptoxy-4,6-dimethyldibenzothiophene;3-ethyl-7-hexoxy-4,6-dimethyldibenzothiophene;3-methoxy-4,6-dimethyl-7-propyldibenzothiophene
CID 159407630
N-ethyl-2,3-dimethyl-4-propoxyaniline
CID 82266389
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
2-(2,3-dimethyl-4-propoxyphenyl)-1,3-dioxolane
CID 83958937
1,2-dichloro-3-methyl-4-propoxybenzene
CID 156723250
cyclopropyl-(2,3-dimethyl-4-propoxyphenyl)methanone
CID 82266397
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
1-(2,3-dimethyl-4-propoxyphenyl)propan-1-ol
CID 82266399
3-methyl-4-propoxy-1H-pyridin-2-one
CID 66739454

Frequently Asked Questions

What is the IUPAC name of 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene?
The IUPAC name of 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene (CID 118460549) is 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene.
What is the SMILES notation for 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene?
The canonical SMILES for 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene is C#COc1ccc2c(sc3c(C)c(OCCC)ccc32)c1C.
What is the InChIKey of 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene?
The InChIKey is OJQKRNNVOXUUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-5-11-21-17-10-8-15-14-7-9-16(20-6-2)12(3)18(14)22-19(15)13(17)4/h2,7-10H,5,11H2,1,3-4H3.
What are the key properties of 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene?
3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene has a molecular weight of 310.42 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene is sourced from PubChem (CID 118460549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).