2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one

C13H18N2OS — CID 115306386

IUPAC2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
SMILESCCC(N)(CC)Cn1sc2ccccc2c1=O
InChIInChI=1S/C13H18N2OS/c1-3-13(14,4-2)9-15-12(16)10-7-5-6-8-11(10)17-15/h5-8H,3-4,9,14H2,1-2H3
InChIKeyGHASEUGXTWSFSK-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.58
Rot. Bonds4

About 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one

2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one (PubChem CID 115306386) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
PubChem CID115306386
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
SMILESCCC(N)(CC)Cn1sc2ccccc2c1=O
InChIInChI=1S/C13H18N2OS/c1-3-13(14,4-2)9-15-12(16)10-7-5-6-8-11(10)17-15/h5-8H,3-4,9,14H2,1-2H3
InChIKeyGHASEUGXTWSFSK-UHFFFAOYSA-N
XLogP2.58
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one (CID 115306386) is 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one is CCC(N)(CC)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one?
The InChIKey is GHASEUGXTWSFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-13(14,4-2)9-15-12(16)10-7-5-6-8-11(10)17-15/h5-8H,3-4,9,14H2,1-2H3.
What are the key properties of 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one?
2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 115306386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).