6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one

C13H18N2OS — CID 82480963

IUPAC6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCCC(C)(N)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H18N2OS/c1-4-13(3,14)9-5-6-11-10(7-9)15-12(16)8(2)17-11/h5-8H,4,14H2,1-3H3,(H,15,16)
InChIKeyLGVMLRCIHKBAIR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.70
Rot. Bonds2

About 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one

6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 82480963) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID82480963
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCCC(C)(N)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H18N2OS/c1-4-13(3,14)9-5-6-11-10(7-9)15-12(16)8(2)17-11/h5-8H,4,14H2,1-3H3,(H,15,16)
InChIKeyLGVMLRCIHKBAIR-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one (CID 82480963) is 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one is CCC(C)(N)c1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is LGVMLRCIHKBAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-13(3,14)9-5-6-11-10(7-9)15-12(16)8(2)17-11/h5-8H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 82480963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).