2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one

C11H14N2O3S — CID 117030066

IUPAC2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(N)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-8(12)6-7-13-11(14)9-4-2-3-5-10(9)17(13,15)16/h2-5,8H,6-7,12H2,1H3
InChIKeyKGADZYLWXIGDTQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.57
Rot. Bonds3

About 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 117030066) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID117030066
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(N)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-8(12)6-7-13-11(14)9-4-2-3-5-10(9)17(13,15)16/h2-5,8H,6-7,12H2,1H3
InChIKeyKGADZYLWXIGDTQ-UHFFFAOYSA-N
XLogP0.57
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63630263
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide
CID 65248646
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 117030066) is 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one is CC(N)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is KGADZYLWXIGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(12)6-7-13-11(14)9-4-2-3-5-10(9)17(13,15)16/h2-5,8H,6-7,12H2,1H3.
What are the key properties of 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 254.31 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 117030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).