6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine

C9H8FNS — CID 168997041

IUPAC6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine
SMILESC=S1NC=Cc2cc(F)ccc21
InChIInChI=1S/C9H8FNS/c1-12-9-3-2-8(10)6-7(9)4-5-11-12/h2-6,11H,1H2
InChIKeyCHYHODFHXGCQNA-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.37
Rot. Bonds

About 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine

6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine (PubChem CID 168997041) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine.

Molecular Properties

Compound Name6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine
PubChem CID168997041
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine
SMILESC=S1NC=Cc2cc(F)ccc21
InChIInChI=1S/C9H8FNS/c1-12-9-3-2-8(10)6-7(9)4-5-11-12/h2-6,11H,1H2
InChIKeyCHYHODFHXGCQNA-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.37
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 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine?
The IUPAC name of 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine (CID 168997041) is 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine.
What is the SMILES notation for 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine?
The canonical SMILES for 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine is C=S1NC=Cc2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine?
The InChIKey is CHYHODFHXGCQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-12-9-3-2-8(10)6-7(9)4-5-11-12/h2-6,11H,1H2.
What are the key properties of 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine?
6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine has a molecular weight of 181.23 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methylidene-2H-1λ4,2-benzothiazine is sourced from PubChem (CID 168997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).