5-fluoro-2H-chromene-2-thiol

C9H7FOS — CID 178168385

IUPAC5-fluoro-2H-chromene-2-thiol
SMILESFc1cccc2c1C=CC(S)O2
InChIInChI=1S/C9H7FOS/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h1-5,9,12H
InChIKeyRRJIIZOSCLXDOX-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.49
Rot. Bonds

About 5-fluoro-2H-chromene-2-thiol

5-fluoro-2H-chromene-2-thiol (PubChem CID 178168385) has the molecular formula C9H7FOS and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-fluoro-2H-chromene-2-thiol.

Molecular Properties

Compound Name5-fluoro-2H-chromene-2-thiol
PubChem CID178168385
Molecular FormulaC9H7FOS
Molecular Weight182.22 g/mol
Exact Mass182.02
IUPAC Name5-fluoro-2H-chromene-2-thiol
SMILESFc1cccc2c1C=CC(S)O2
InChIInChI=1S/C9H7FOS/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h1-5,9,12H
InChIKeyRRJIIZOSCLXDOX-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2H-chromene-2-thiol?
The IUPAC name of 5-fluoro-2H-chromene-2-thiol (CID 178168385) is 5-fluoro-2H-chromene-2-thiol.
What is the SMILES notation for 5-fluoro-2H-chromene-2-thiol?
The canonical SMILES for 5-fluoro-2H-chromene-2-thiol is Fc1cccc2c1C=CC(S)O2.
What is the InChIKey of 5-fluoro-2H-chromene-2-thiol?
The InChIKey is RRJIIZOSCLXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FOS/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h1-5,9,12H.
What are the key properties of 5-fluoro-2H-chromene-2-thiol?
5-fluoro-2H-chromene-2-thiol has a molecular weight of 182.22 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2H-chromene-2-thiol is sourced from PubChem (CID 178168385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).