sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol

C9H10NNaO3S — CID 10082796

IUPACsodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol
SMILESCCC1(O)[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C9H10NO3S.Na/c1-2-9(11)7-5-3-4-6-8(7)14(12,13)10-9;/h3-6,11H,2H2,1H3;/q-1;+1
InChIKeyRJEPJKVTVUANCK-UHFFFAOYSA-N
MW235.24 g/mol
LogP-1.68
Rot. Bonds1

About sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol

sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol (PubChem CID 10082796) has the molecular formula C9H10NNaO3S and a molecular weight of 235.24 g/mol. Its IUPAC name is sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol.

Molecular Properties

Compound Namesodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol
PubChem CID10082796
Molecular FormulaC9H10NNaO3S
Molecular Weight235.24 g/mol
Exact Mass235.03
IUPAC Namesodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol
SMILESCCC1(O)[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C9H10NO3S.Na/c1-2-9(11)7-5-3-4-6-8(7)14(12,13)10-9;/h3-6,11H,2H2,1H3;/q-1;+1
InChIKeyRJEPJKVTVUANCK-UHFFFAOYSA-N
XLogP-1.68
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol?
The IUPAC name of sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol (CID 10082796) is sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol.
What is the SMILES notation for sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol?
The canonical SMILES for sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol is CCC1(O)[N-]S(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol?
The InChIKey is RJEPJKVTVUANCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO3S.Na/c1-2-9(11)7-5-3-4-6-8(7)14(12,13)10-9;/h3-6,11H,2H2,1H3;/q-1;+1.
What are the key properties of sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol?
sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol has a molecular weight of 235.24 g/mol, XLogP of -1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol is sourced from PubChem (CID 10082796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).