2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile

C13H15BrN2S — CID 84645399

IUPAC2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
SMILESCc1cc(Br)c2c(c1)SC(CC#N)C(C)N2C
InChIInChI=1S/C13H15BrN2S/c1-8-6-10(14)13-12(7-8)17-11(4-5-15)9(2)16(13)3/h6-7,9,11H,4H2,1-3H3
InChIKeyPNKPUGTZZJPOQE-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.97
Rot. Bonds1

About 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile

2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile (PubChem CID 84645399) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
PubChem CID84645399
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
SMILESCc1cc(Br)c2c(c1)SC(CC#N)C(C)N2C
InChIInChI=1S/C13H15BrN2S/c1-8-6-10(14)13-12(7-8)17-11(4-5-15)9(2)16(13)3/h6-7,9,11H,4H2,1-3H3
InChIKeyPNKPUGTZZJPOQE-UHFFFAOYSA-N
XLogP3.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile (CID 84645399) is 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile is Cc1cc(Br)c2c(c1)SC(CC#N)C(C)N2C.
What is the InChIKey of 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
The InChIKey is PNKPUGTZZJPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-8-6-10(14)13-12(7-8)17-11(4-5-15)9(2)16(13)3/h6-7,9,11H,4H2,1-3H3.
What are the key properties of 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile has a molecular weight of 311.25 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile is sourced from PubChem (CID 84645399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).