1-ethyl-6,7-difluoroquinoline-4-thione

C11H9F2NS — CID 22918262

IUPAC1-ethyl-6,7-difluoroquinoline-4-thione
SMILESCCn1ccc(=S)c2cc(F)c(F)cc21
InChIInChI=1S/C11H9F2NS/c1-2-14-4-3-11(15)7-5-8(12)9(13)6-10(7)14/h3-6H,2H2,1H3
InChIKeyCBPLSNUYRNPJJR-UHFFFAOYSA-N
MW225.26 g/mol
LogP3.67
Rot. Bonds1

About 1-ethyl-6,7-difluoroquinoline-4-thione

1-ethyl-6,7-difluoroquinoline-4-thione (PubChem CID 22918262) has the molecular formula C11H9F2NS and a molecular weight of 225.26 g/mol. Its IUPAC name is 1-ethyl-6,7-difluoroquinoline-4-thione.

Molecular Properties

Compound Name1-ethyl-6,7-difluoroquinoline-4-thione
PubChem CID22918262
Molecular FormulaC11H9F2NS
Molecular Weight225.26 g/mol
Exact Mass225.04
IUPAC Name1-ethyl-6,7-difluoroquinoline-4-thione
SMILESCCn1ccc(=S)c2cc(F)c(F)cc21
InChIInChI=1S/C11H9F2NS/c1-2-14-4-3-11(15)7-5-8(12)9(13)6-10(7)14/h3-6H,2H2,1H3
InChIKeyCBPLSNUYRNPJJR-UHFFFAOYSA-N
XLogP3.67
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-ethyl-6,7-difluoroquinoline-4-thione?
The IUPAC name of 1-ethyl-6,7-difluoroquinoline-4-thione (CID 22918262) is 1-ethyl-6,7-difluoroquinoline-4-thione.
What is the SMILES notation for 1-ethyl-6,7-difluoroquinoline-4-thione?
The canonical SMILES for 1-ethyl-6,7-difluoroquinoline-4-thione is CCn1ccc(=S)c2cc(F)c(F)cc21.
What is the InChIKey of 1-ethyl-6,7-difluoroquinoline-4-thione?
The InChIKey is CBPLSNUYRNPJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NS/c1-2-14-4-3-11(15)7-5-8(12)9(13)6-10(7)14/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-6,7-difluoroquinoline-4-thione?
1-ethyl-6,7-difluoroquinoline-4-thione has a molecular weight of 225.26 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-difluoroquinoline-4-thione is sourced from PubChem (CID 22918262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).