8-fluoro-1-methyl-2H-isoquinoline-3-thione

C10H8FNS — CID 166536235

IUPAC8-fluoro-1-methyl-2H-isoquinoline-3-thione
SMILESCc1[nH]c(=S)cc2cccc(F)c12
InChIInChI=1S/C10H8FNS/c1-6-10-7(5-9(13)12-6)3-2-4-8(10)11/h2-5H,1H3,(H,12,13)
InChIKeyJCCSRUJDLNXTKO-UHFFFAOYSA-N
MW193.25 g/mol
LogP3.34
Rot. Bonds

About 8-fluoro-1-methyl-2H-isoquinoline-3-thione

8-fluoro-1-methyl-2H-isoquinoline-3-thione (PubChem CID 166536235) has the molecular formula C10H8FNS and a molecular weight of 193.25 g/mol. Its IUPAC name is 8-fluoro-1-methyl-2H-isoquinoline-3-thione.

Molecular Properties

Compound Name8-fluoro-1-methyl-2H-isoquinoline-3-thione
PubChem CID166536235
Molecular FormulaC10H8FNS
Molecular Weight193.25 g/mol
Exact Mass193.04
IUPAC Name8-fluoro-1-methyl-2H-isoquinoline-3-thione
SMILESCc1[nH]c(=S)cc2cccc(F)c12
InChIInChI=1S/C10H8FNS/c1-6-10-7(5-9(13)12-6)3-2-4-8(10)11/h2-5H,1H3,(H,12,13)
InChIKeyJCCSRUJDLNXTKO-UHFFFAOYSA-N
XLogP3.34
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 8-fluoro-1-methyl-2H-isoquinoline-3-thione?
The IUPAC name of 8-fluoro-1-methyl-2H-isoquinoline-3-thione (CID 166536235) is 8-fluoro-1-methyl-2H-isoquinoline-3-thione.
What is the SMILES notation for 8-fluoro-1-methyl-2H-isoquinoline-3-thione?
The canonical SMILES for 8-fluoro-1-methyl-2H-isoquinoline-3-thione is Cc1[nH]c(=S)cc2cccc(F)c12.
What is the InChIKey of 8-fluoro-1-methyl-2H-isoquinoline-3-thione?
The InChIKey is JCCSRUJDLNXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNS/c1-6-10-7(5-9(13)12-6)3-2-4-8(10)11/h2-5H,1H3,(H,12,13).
What are the key properties of 8-fluoro-1-methyl-2H-isoquinoline-3-thione?
8-fluoro-1-methyl-2H-isoquinoline-3-thione has a molecular weight of 193.25 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-2H-isoquinoline-3-thione is sourced from PubChem (CID 166536235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).