1,3-benzothiazole;sulfuric acid

C7H9NO8S3 — CID 174851582

IUPAC1,3-benzothiazole;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.2H2O4S/c1-2-4-7-6(3-1)8-5-9-7;2*1-5(2,3)4/h1-5H;2*(H2,1,2,3,4)
InChIKeyMUKIAHUSBWAZRW-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.99
Rot. Bonds

About 1,3-benzothiazole;sulfuric acid

1,3-benzothiazole;sulfuric acid (PubChem CID 174851582) has the molecular formula C7H9NO8S3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1,3-benzothiazole;sulfuric acid.

Molecular Properties

Compound Name1,3-benzothiazole;sulfuric acid
PubChem CID174851582
Molecular FormulaC7H9NO8S3
Molecular Weight331.35 g/mol
Exact Mass330.95
IUPAC Name1,3-benzothiazole;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.2H2O4S/c1-2-4-7-6(3-1)8-5-9-7;2*1-5(2,3)4/h1-5H;2*(H2,1,2,3,4)
InChIKeyMUKIAHUSBWAZRW-UHFFFAOYSA-N
XLogP0.99
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;prop-2-ene-1-sulfonic acid
CID 174703767
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;sulfurous acid;hydrate
CID 70542963
1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid
CID 23448401
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;formamide
CID 160548939
sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
CID 173160209

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;sulfuric acid?
The IUPAC name of 1,3-benzothiazole;sulfuric acid (CID 174851582) is 1,3-benzothiazole;sulfuric acid.
What is the SMILES notation for 1,3-benzothiazole;sulfuric acid?
The canonical SMILES for 1,3-benzothiazole;sulfuric acid is O=S(=O)(O)O.O=S(=O)(O)O.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;sulfuric acid?
The InChIKey is MUKIAHUSBWAZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.2H2O4S/c1-2-4-7-6(3-1)8-5-9-7;2*1-5(2,3)4/h1-5H;2*(H2,1,2,3,4).
What are the key properties of 1,3-benzothiazole;sulfuric acid?
1,3-benzothiazole;sulfuric acid has a molecular weight of 331.35 g/mol, XLogP of 0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;sulfuric acid is sourced from PubChem (CID 174851582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).