2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile

C10H9FN2S — CID 84621093

IUPAC2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESN#CCC1CSc2cc(F)ccc2N1
InChIInChI=1S/C10H9FN2S/c11-7-1-2-9-10(5-7)14-6-8(13-9)3-4-12/h1-2,5,8,13H,3,6H2
InChIKeyZTDJPCSLEYUJTC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.63
Rot. Bonds1

About 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile

2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84621093) has the molecular formula C10H9FN2S and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84621093
Molecular FormulaC10H9FN2S
Molecular Weight208.26 g/mol
Exact Mass208.05
IUPAC Name2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESN#CCC1CSc2cc(F)ccc2N1
InChIInChI=1S/C10H9FN2S/c11-7-1-2-9-10(5-7)14-6-8(13-9)3-4-12/h1-2,5,8,13H,3,6H2
InChIKeyZTDJPCSLEYUJTC-UHFFFAOYSA-N
XLogP2.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (CID 84621093) is 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is N#CCC1CSc2cc(F)ccc2N1.
What is the InChIKey of 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is ZTDJPCSLEYUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2S/c11-7-1-2-9-10(5-7)14-6-8(13-9)3-4-12/h1-2,5,8,13H,3,6H2.
What are the key properties of 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 208.26 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84621093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).