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

C8H8N2O3S — CID 54531950

IUPAC2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H8N2O3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5,9H2
InChIKeyYXDZWDPQVWRKBU-UHFFFAOYSA-N
MW212.23 g/mol
LogP-0.25
Rot. Bonds1

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

2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 54531950) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID54531950
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H8N2O3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5,9H2
InChIKeyYXDZWDPQVWRKBU-UHFFFAOYSA-N
XLogP-0.25
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3842968
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one
CID 8708940
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 54531950) is 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one is NCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YXDZWDPQVWRKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5,9H2.
What are the key properties of 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 212.23 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 54531950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).