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

C10H14NNaO3S3 — CID 173160209

IUPACsodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCS.[H-].[Na+].c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H8O3S2.Na.H/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);;/q;;+1;-1
InChIKeyPNLAIBVIGQDUMP-UHFFFAOYSA-N
MW315.42 g/mol
LogP-0.39
Rot. Bonds3

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

sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid (PubChem CID 173160209) has the molecular formula C10H14NNaO3S3 and a molecular weight of 315.42 g/mol. Its IUPAC name is sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
PubChem CID173160209
Molecular FormulaC10H14NNaO3S3
Molecular Weight315.42 g/mol
Exact Mass315.00
IUPAC Namesodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCS.[H-].[Na+].c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H8O3S2.Na.H/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);;/q;;+1;-1
InChIKeyPNLAIBVIGQDUMP-UHFFFAOYSA-N
XLogP-0.39
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.39
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

1,3-benzothiazole;3-sulfanylpropane-1-sulfonic acid
CID 23448401
1,3-benzothiazole;sulfuric acid
CID 174851582
1,3-benzothiazole;2-sulfanylethanol
CID 175101345
calcium;1,3-benzothiazole;hydride
CID 174565212
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
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;sulfurous acid;hydrate
CID 70542963

Frequently Asked Questions

What is the IUPAC name of sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid?
The IUPAC name of sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid (CID 173160209) is sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid?
The canonical SMILES for sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid is O=S(=O)(O)CCCS.[H-].[Na+].c1ccc2scnc2c1.
What is the InChIKey of sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid?
The InChIKey is PNLAIBVIGQDUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C3H8O3S2.Na.H/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);;/q;;+1;-1.
What are the key properties of sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid?
sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid has a molecular weight of 315.42 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 173160209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).