O-ethyl 2-dibenzofuran-1-yloxypropanethioate

C17H16O3S — CID 87312649

IUPACO-ethyl 2-dibenzofuran-1-yloxypropanethioate
SMILESCCOC(=S)C(C)Oc1cccc2oc3ccccc3c12
InChIInChI=1S/C17H16O3S/c1-3-18-17(21)11(2)19-14-9-6-10-15-16(14)12-7-4-5-8-13(12)20-15/h4-11H,3H2,1-2H3
InChIKeyBXPWMYROFKILJW-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.72
Rot. Bonds4

About O-ethyl 2-dibenzofuran-1-yloxypropanethioate

O-ethyl 2-dibenzofuran-1-yloxypropanethioate (PubChem CID 87312649) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is O-ethyl 2-dibenzofuran-1-yloxypropanethioate.

Molecular Properties

Compound NameO-ethyl 2-dibenzofuran-1-yloxypropanethioate
PubChem CID87312649
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC NameO-ethyl 2-dibenzofuran-1-yloxypropanethioate
SMILESCCOC(=S)C(C)Oc1cccc2oc3ccccc3c12
InChIInChI=1S/C17H16O3S/c1-3-18-17(21)11(2)19-14-9-6-10-15-16(14)12-7-4-5-8-13(12)20-15/h4-11H,3H2,1-2H3
InChIKeyBXPWMYROFKILJW-UHFFFAOYSA-N
XLogP4.72
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-dibenzofuran-4-yloxypropanoate
CID 129404181
O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate
CID 87312648
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
dibenzofuran;ethanol
CID 174821059
dibenzofuran-1-yl acetate
CID 14227245
ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate
CID 140526080
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 2-(2-methyldibenzofuran-1-yl)acetate
CID 150461588
ethane;1-propan-2-yldibenzofuran
CID 142343182
4-dibenzofuran-1-yloxybutanoic acid
CID 23223511

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-dibenzofuran-1-yloxypropanethioate?
The IUPAC name of O-ethyl 2-dibenzofuran-1-yloxypropanethioate (CID 87312649) is O-ethyl 2-dibenzofuran-1-yloxypropanethioate.
What is the SMILES notation for O-ethyl 2-dibenzofuran-1-yloxypropanethioate?
The canonical SMILES for O-ethyl 2-dibenzofuran-1-yloxypropanethioate is CCOC(=S)C(C)Oc1cccc2oc3ccccc3c12.
What is the InChIKey of O-ethyl 2-dibenzofuran-1-yloxypropanethioate?
The InChIKey is BXPWMYROFKILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-3-18-17(21)11(2)19-14-9-6-10-15-16(14)12-7-4-5-8-13(12)20-15/h4-11H,3H2,1-2H3.
What are the key properties of O-ethyl 2-dibenzofuran-1-yloxypropanethioate?
O-ethyl 2-dibenzofuran-1-yloxypropanethioate has a molecular weight of 300.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-dibenzofuran-1-yloxypropanethioate is sourced from PubChem (CID 87312649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).