sodium 3H-1,3-benzothiazole-2-thione

C7H5NNaS2+ — CID 21225478

IUPACsodium 3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1
InChIKeyVLDHWMAJBNWALQ-UHFFFAOYSA-N
MW190.25 g/mol
LogP-0.04
Rot. Bonds

About sodium 3H-1,3-benzothiazole-2-thione

sodium 3H-1,3-benzothiazole-2-thione (PubChem CID 21225478) has the molecular formula C7H5NNaS2+ and a molecular weight of 190.25 g/mol. Its IUPAC name is sodium 3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Namesodium 3H-1,3-benzothiazole-2-thione
PubChem CID21225478
Molecular FormulaC7H5NNaS2+
Molecular Weight190.25 g/mol
Exact Mass189.98
IUPAC Namesodium 3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1
InChIKeyVLDHWMAJBNWALQ-UHFFFAOYSA-N
XLogP-0.04
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3H-1,3-benzothiazole-2-thione?
The IUPAC name of sodium 3H-1,3-benzothiazole-2-thione (CID 21225478) is sodium 3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for sodium 3H-1,3-benzothiazole-2-thione?
The canonical SMILES for sodium 3H-1,3-benzothiazole-2-thione is S=c1[nH]c2ccccc2s1.[Na+].
What is the InChIKey of sodium 3H-1,3-benzothiazole-2-thione?
The InChIKey is VLDHWMAJBNWALQ-UHFFFAOYSA-N. 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.
What are the key properties of sodium 3H-1,3-benzothiazole-2-thione?
sodium 3H-1,3-benzothiazole-2-thione has a molecular weight of 190.25 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 21225478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).