7,8-difluoroquinoline-3-carbothialdehyde;ethane

C12H11F2NS — CID 142890339

IUPAC7,8-difluoroquinoline-3-carbothialdehyde;ethane
SMILESCC.Fc1ccc2cc(C=S)cnc2c1F
InChIInChI=1S/C10H5F2NS.C2H6/c11-8-2-1-7-3-6(5-14)4-13-10(7)9(8)12;1-2/h1-5H;1-2H3
InChIKeyYNUXMEHGRPRFAD-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.89
Rot. Bonds1

About 7,8-difluoroquinoline-3-carbothialdehyde;ethane

7,8-difluoroquinoline-3-carbothialdehyde;ethane (PubChem CID 142890339) has the molecular formula C12H11F2NS and a molecular weight of 239.29 g/mol. Its IUPAC name is 7,8-difluoroquinoline-3-carbothialdehyde;ethane.

Molecular Properties

Compound Name7,8-difluoroquinoline-3-carbothialdehyde;ethane
PubChem CID142890339
Molecular FormulaC12H11F2NS
Molecular Weight239.29 g/mol
Exact Mass239.06
IUPAC Name7,8-difluoroquinoline-3-carbothialdehyde;ethane
SMILESCC.Fc1ccc2cc(C=S)cnc2c1F
InChIInChI=1S/C10H5F2NS.C2H6/c11-8-2-1-7-3-6(5-14)4-13-10(7)9(8)12;1-2/h1-5H;1-2H3
InChIKeyYNUXMEHGRPRFAD-UHFFFAOYSA-N
XLogP3.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7,8-difluoro-3-propan-2-ylquinoline
CID 168882990
7-fluoro-8-methylquinoline-3-carbaldehyde
CID 130113789
7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490026
7,8-difluoro-N-prop-2-enylquinoline-3-carboxamide
CID 110490035
7,8-difluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 110490043
N-(2-aminoethyl)-7,8-difluoroquinoline-3-carboxamide
CID 110490033
N-butyl-7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490062
N-(7,8-difluoroquinolin-3-yl)acetamide;rhenium
CID 155733605
7,8-difluoro-3-methylquinolin-2-amine
CID 63232819
7,8-difluoro-3-methylisoquinoline
CID 169499830
3-tert-butyl-2-chloro-7,8-difluoroquinoline
CID 63382112
N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine
CID 138474823

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoroquinoline-3-carbothialdehyde;ethane?
The IUPAC name of 7,8-difluoroquinoline-3-carbothialdehyde;ethane (CID 142890339) is 7,8-difluoroquinoline-3-carbothialdehyde;ethane.
What is the SMILES notation for 7,8-difluoroquinoline-3-carbothialdehyde;ethane?
The canonical SMILES for 7,8-difluoroquinoline-3-carbothialdehyde;ethane is CC.Fc1ccc2cc(C=S)cnc2c1F.
What is the InChIKey of 7,8-difluoroquinoline-3-carbothialdehyde;ethane?
The InChIKey is YNUXMEHGRPRFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NS.C2H6/c11-8-2-1-7-3-6(5-14)4-13-10(7)9(8)12;1-2/h1-5H;1-2H3.
What are the key properties of 7,8-difluoroquinoline-3-carbothialdehyde;ethane?
7,8-difluoroquinoline-3-carbothialdehyde;ethane has a molecular weight of 239.29 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoroquinoline-3-carbothialdehyde;ethane is sourced from PubChem (CID 142890339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).