O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate

C17H16O3S — CID 87312648

IUPACO-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate
SMILESCCOC(=S)C(C)(O)c1cccc2oc3ccccc3c12
InChIInChI=1S/C17H16O3S/c1-3-19-16(21)17(2,18)12-8-6-10-14-15(12)11-7-4-5-9-13(11)20-14/h4-10,18H,3H2,1-2H3
InChIKeyBBIXHGYIRYOZCP-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.16
Rot. Bonds3

About O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate

O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate (PubChem CID 87312648) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate.

Molecular Properties

Compound NameO-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate
PubChem CID87312648
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC NameO-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate
SMILESCCOC(=S)C(C)(O)c1cccc2oc3ccccc3c12
InChIInChI=1S/C17H16O3S/c1-3-19-16(21)17(2,18)12-8-6-10-14-15(12)11-7-4-5-9-13(11)20-14/h4-10,18H,3H2,1-2H3
InChIKeyBBIXHGYIRYOZCP-UHFFFAOYSA-N
XLogP4.16
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate?
The IUPAC name of O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate (CID 87312648) is O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate.
What is the SMILES notation for O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate?
The canonical SMILES for O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate is CCOC(=S)C(C)(O)c1cccc2oc3ccccc3c12.
What is the InChIKey of O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate?
The InChIKey is BBIXHGYIRYOZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-3-19-16(21)17(2,18)12-8-6-10-14-15(12)11-7-4-5-9-13(11)20-14/h4-10,18H,3H2,1-2H3.
What are the key properties of O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate?
O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate has a molecular weight of 300.38 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-dibenzofuran-1-yl-2-hydroxypropanethioate is sourced from PubChem (CID 87312648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).