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

C12H16N2OS — CID 82496859

IUPAC6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(CCN)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2OS/c1-8(4-5-13)9-2-3-11-10(6-9)14-12(15)7-16-11/h2-3,6,8H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyMUCRNLRWVOOGFY-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.18
Rot. Bonds3

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

6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 82496859) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
PubChem CID82496859
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(CCN)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2OS/c1-8(4-5-13)9-2-3-11-10(6-9)14-12(15)7-16-11/h2-3,6,8H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyMUCRNLRWVOOGFY-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one (CID 82496859) is 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one is CC(CCN)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is MUCRNLRWVOOGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(4-5-13)9-2-3-11-10(6-9)14-12(15)7-16-11/h2-3,6,8H,4-5,7,13H2,1H3,(H,14,15).
What are the key properties of 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one?
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 236.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 82496859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).