2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

C11H11FN2S — CID 84624107

IUPAC2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCN1c2c(F)cccc2SCC1CC#N
InChIInChI=1S/C11H11FN2S/c1-14-8(5-6-13)7-15-10-4-2-3-9(12)11(10)14/h2-4,8H,5,7H2,1H3
InChIKeyBSMILRHMRWMXRF-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.65
Rot. Bonds1

About 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84624107) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84624107
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCN1c2c(F)cccc2SCC1CC#N
InChIInChI=1S/C11H11FN2S/c1-14-8(5-6-13)7-15-10-4-2-3-9(12)11(10)14/h2-4,8H,5,7H2,1H3
InChIKeyBSMILRHMRWMXRF-UHFFFAOYSA-N
XLogP2.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
CID 84632583
2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
CID 84643180
3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84640708
4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
CID 84627258
1-(5-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84629194
3-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)propan-1-ol
CID 84640010
2-(5-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 84621697
3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile
CID 84632601
3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 84645581
5-ethyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84620981
5-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84628245
2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
CID 84619999

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (CID 84624107) is 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is CN1c2c(F)cccc2SCC1CC#N.
What is the InChIKey of 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is BSMILRHMRWMXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c1-14-8(5-6-13)7-15-10-4-2-3-9(12)11(10)14/h2-4,8H,5,7H2,1H3.
What are the key properties of 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 222.29 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84624107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).