3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid

C12H17N2O3S2+ — CID 59539915

IUPAC3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid
SMILESCC[NH+]1/C(=N/C(C)C)Sc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C12H16N2O3S2/c1-4-14-10-6-5-9(19(15,16)17)7-11(10)18-12(14)13-8(2)3/h5-8H,4H2,1-3H3,(H,15,16,17)/p+1/b13-12-
InChIKeyJSTAEAIIUXZBMX-SEYXRHQNSA-O
MW301.41 g/mol
LogP1.34
Rot. Bonds3

About 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid

3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid (PubChem CID 59539915) has the molecular formula C12H17N2O3S2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid
PubChem CID59539915
Molecular FormulaC12H17N2O3S2+
Molecular Weight301.41 g/mol
Exact Mass301.07
IUPAC Name3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid
SMILESCC[NH+]1/C(=N/C(C)C)Sc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C12H16N2O3S2/c1-4-14-10-6-5-9(19(15,16)17)7-11(10)18-12(14)13-8(2)3/h5-8H,4H2,1-3H3,(H,15,16,17)/p+1/b13-12-
InChIKeyJSTAEAIIUXZBMX-SEYXRHQNSA-O
XLogP1.34
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
CID 175312592
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
tetrasodium;5,11,17,23-tetrasulfo-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
CID 102316264
3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
CID 174994671
2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 129147850
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
4-[butan-2-yl(nitroso)amino]benzenesulfonic acid
CID 54094483
azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
CID 174972940

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid?
The IUPAC name of 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid (CID 59539915) is 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid?
The canonical SMILES for 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid is CC[NH+]1/C(=N/C(C)C)Sc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid?
The InChIKey is JSTAEAIIUXZBMX-SEYXRHQNSA-O. The full InChI is InChI=1S/C12H16N2O3S2/c1-4-14-10-6-5-9(19(15,16)17)7-11(10)18-12(14)13-8(2)3/h5-8H,4H2,1-3H3,(H,15,16,17)/p+1/b13-12-.
What are the key properties of 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid?
3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid is sourced from PubChem (CID 59539915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).