5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C11H14N2O3S2 — CID 113473553

IUPAC5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCSCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S2/c1-2-17-6-5-13-11(14)9-7-8(12)3-4-10(9)18(13,15)16/h3-4,7H,2,5-6,12H2,1H3
InChIKeyQHMPSLZCIVXGOD-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.17
Rot. Bonds4

About 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 113473553) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID113473553
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCSCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S2/c1-2-17-6-5-13-11(14)9-7-8(12)3-4-10(9)18(13,15)16/h3-4,7H,2,5-6,12H2,1H3
InChIKeyQHMPSLZCIVXGOD-UHFFFAOYSA-N
XLogP1.17
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 113473553) is 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCSCCN1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QHMPSLZCIVXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-2-17-6-5-13-11(14)9-7-8(12)3-4-10(9)18(13,15)16/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 286.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 113473553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).