3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one

C17H9FO2S — CID 42632134

IUPAC3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one
SMILESO=c1oc(-c2ccc(F)cc2)cc2c1sc1ccccc12
InChIInChI=1S/C17H9FO2S/c18-11-7-5-10(6-8-11)14-9-13-12-3-1-2-4-15(12)21-16(13)17(19)20-14/h1-9H
InChIKeyMPSPELMDXSBFCQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.81
Rot. Bonds1

About 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one

3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one (PubChem CID 42632134) has the molecular formula C17H9FO2S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one
PubChem CID42632134
Molecular FormulaC17H9FO2S
Molecular Weight296.32 g/mol
Exact Mass296.03
IUPAC Name3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one
SMILESO=c1oc(-c2ccc(F)cc2)cc2c1sc1ccccc12
InChIInChI=1S/C17H9FO2S/c18-11-7-5-10(6-8-11)14-9-13-12-3-1-2-4-15(12)21-16(13)17(19)20-14/h1-9H
InChIKeyMPSPELMDXSBFCQ-UHFFFAOYSA-N
XLogP4.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
The IUPAC name of 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one (CID 42632134) is 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one is O=c1oc(-c2ccc(F)cc2)cc2c1sc1ccccc12.
What is the InChIKey of 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
The InChIKey is MPSPELMDXSBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FO2S/c18-11-7-5-10(6-8-11)14-9-13-12-3-1-2-4-15(12)21-16(13)17(19)20-14/h1-9H.
What are the key properties of 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one has a molecular weight of 296.32 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-[1]benzothiolo[2,3-c]pyran-1-one is sourced from PubChem (CID 42632134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).