1,3-benzothiazole;prop-2-ene-1-sulfonic acid

C10H11NO3S2 — CID 174703767

IUPAC1,3-benzothiazole;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H6O3S/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-7(4,5)6/h1-5H;2H,1,3H2,(H,4,5,6)
InChIKeyXYYRJOWLWZWMJH-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.36
Rot. Bonds2

About 1,3-benzothiazole;prop-2-ene-1-sulfonic acid

1,3-benzothiazole;prop-2-ene-1-sulfonic acid (PubChem CID 174703767) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 1,3-benzothiazole;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1,3-benzothiazole;prop-2-ene-1-sulfonic acid
PubChem CID174703767
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name1,3-benzothiazole;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H6O3S/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-7(4,5)6/h1-5H;2H,1,3H2,(H,4,5,6)
InChIKeyXYYRJOWLWZWMJH-UHFFFAOYSA-N
XLogP2.36
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazole;sulfuric acid
CID 174851582
1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid
CID 23448401
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;formamide
CID 160548939
sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
CID 173160209
1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;sulfurous acid;hydrate
CID 70542963

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;prop-2-ene-1-sulfonic acid?
The IUPAC name of 1,3-benzothiazole;prop-2-ene-1-sulfonic acid (CID 174703767) is 1,3-benzothiazole;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1,3-benzothiazole;prop-2-ene-1-sulfonic acid?
The canonical SMILES for 1,3-benzothiazole;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;prop-2-ene-1-sulfonic acid?
The InChIKey is XYYRJOWLWZWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C3H6O3S/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-7(4,5)6/h1-5H;2H,1,3H2,(H,4,5,6).
What are the key properties of 1,3-benzothiazole;prop-2-ene-1-sulfonic acid?
1,3-benzothiazole;prop-2-ene-1-sulfonic acid has a molecular weight of 257.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 174703767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).