2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

C11H11BrN2S — CID 84643180

IUPAC2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCN1c2cc(Br)ccc2SCC1CC#N
InChIInChI=1S/C11H11BrN2S/c1-14-9(4-5-13)7-15-11-3-2-8(12)6-10(11)14/h2-3,6,9H,4,7H2,1H3
InChIKeyYPRFKCYIXCVCFG-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.27
Rot. Bonds1

About 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84643180) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84643180
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCN1c2cc(Br)ccc2SCC1CC#N
InChIInChI=1S/C11H11BrN2S/c1-14-9(4-5-13)7-15-11-3-2-8(12)6-10(11)14/h2-3,6,9H,4,7H2,1H3
InChIKeyYPRFKCYIXCVCFG-UHFFFAOYSA-N
XLogP3.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84643714
2-(7-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)ethanol
CID 84643766
1-(7-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84643683
2-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
CID 84624107
3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84646296
2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
CID 84610854
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722
6-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84621868
2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
CID 170627224
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
1-(5-bromo-1-methyl-2,3-dihydroindol-2-yl)propan-2-ol
CID 117201059

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (CID 84643180) is 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is CN1c2cc(Br)ccc2SCC1CC#N.
What is the InChIKey of 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is YPRFKCYIXCVCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-14-9(4-5-13)7-15-11-3-2-8(12)6-10(11)14/h2-3,6,9H,4,7H2,1H3.
What are the key properties of 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 283.19 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84643180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).