1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid

C10H13NO3S3 — CID 23448401

IUPAC1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCS.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H8O3S2/c1-2-4-7-6(3-1)8-5-9-7;4-8(5,6)3-1-2-7/h1-5H;7H,1-3H2,(H,4,5,6)
InChIKeyXGGTZCNWCUXVME-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.49
Rot. Bonds3

About 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid

1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid (PubChem CID 23448401) has the molecular formula C10H13NO3S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid
PubChem CID23448401
Molecular FormulaC10H13NO3S3
Molecular Weight291.42 g/mol
Exact Mass291.01
IUPAC Name1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCS.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H8O3S2/c1-2-4-7-6(3-1)8-5-9-7;4-8(5,6)3-1-2-7/h1-5H;7H,1-3H2,(H,4,5,6)
InChIKeyXGGTZCNWCUXVME-UHFFFAOYSA-N
XLogP2.49
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
CID 173160209
1,3-benzothiazole;sulfuric acid
CID 174851582
1,3-benzothiazole;2-sulfanylethanol
CID 175101345
1,3-benzothiazole;prop-2-ene-1-sulfonic acid
CID 174703767
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;thiohydroxylamine
CID 174771488
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
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;3-sulfanylpropane-1-sulfonic acid?
The IUPAC name of 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid (CID 23448401) is 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid is O=S(=O)(O)CCCS.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid?
The InChIKey is XGGTZCNWCUXVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C3H8O3S2/c1-2-4-7-6(3-1)8-5-9-7;4-8(5,6)3-1-2-7/h1-5H;7H,1-3H2,(H,4,5,6).
What are the key properties of 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid?
1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid has a molecular weight of 291.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 23448401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).