sodium 1,3-benzothiazole-2-thiolate

C7H4NNaS2 — CID 3714831

IUPACsodium 1,3-benzothiazole-2-thiolate
SMILES[Na+].[S-]c1nc2ccccc2s1
InChIInChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyVLDHWMAJBNWALQ-UHFFFAOYSA-M
MW189.24 g/mol
LogP-0.79
Rot. Bonds

About sodium 1,3-benzothiazole-2-thiolate

sodium 1,3-benzothiazole-2-thiolate (PubChem CID 3714831) has the molecular formula C7H4NNaS2 and a molecular weight of 189.24 g/mol. Its IUPAC name is sodium 1,3-benzothiazole-2-thiolate.

Molecular Properties

Compound Namesodium 1,3-benzothiazole-2-thiolate
PubChem CID3714831
Molecular FormulaC7H4NNaS2
Molecular Weight189.24 g/mol
Exact Mass188.97
IUPAC Namesodium 1,3-benzothiazole-2-thiolate
SMILES[Na+].[S-]c1nc2ccccc2s1
InChIInChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyVLDHWMAJBNWALQ-UHFFFAOYSA-M
XLogP-0.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Accelerator CZ
CID 7232
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
Benzo(d)thiazol-2-amine
CID 8706
Zinc mercaptobenzothiazole
CID 9071
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
2,6-Benzothiazolediamine
CID 21504

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-benzothiazole-2-thiolate?
The IUPAC name of sodium 1,3-benzothiazole-2-thiolate (CID 3714831) is sodium 1,3-benzothiazole-2-thiolate.
What is the SMILES notation for sodium 1,3-benzothiazole-2-thiolate?
The canonical SMILES for sodium 1,3-benzothiazole-2-thiolate is [Na+].[S-]c1nc2ccccc2s1.
What is the InChIKey of sodium 1,3-benzothiazole-2-thiolate?
The InChIKey is VLDHWMAJBNWALQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1,3-benzothiazole-2-thiolate?
sodium 1,3-benzothiazole-2-thiolate has a molecular weight of 189.24 g/mol, XLogP of -0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-benzothiazole-2-thiolate is sourced from PubChem (CID 3714831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).