5,6-dimethyl-1,3-benzothiazole-2-thiolate

C9H8NS2- — CID 86307103

IUPAC5,6-dimethyl-1,3-benzothiazole-2-thiolate
SMILESCc1cc2nc([S-])sc2cc1C
InChIInChI=1S/C9H9NS2/c1-5-3-7-8(4-6(5)2)12-9(11)10-7/h3-4H,1-2H3,(H,10,11)/p-1
InChIKeyFFQWZJULSCUVRK-UHFFFAOYSA-M
MW194.30 g/mol
LogP2.82
Rot. Bonds

About 5,6-dimethyl-1,3-benzothiazole-2-thiolate

5,6-dimethyl-1,3-benzothiazole-2-thiolate (PubChem CID 86307103) has the molecular formula C9H8NS2- and a molecular weight of 194.30 g/mol. Its IUPAC name is 5,6-dimethyl-1,3-benzothiazole-2-thiolate.

Molecular Properties

Compound Name5,6-dimethyl-1,3-benzothiazole-2-thiolate
PubChem CID86307103
Molecular FormulaC9H8NS2-
Molecular Weight194.30 g/mol
Exact Mass194.01
IUPAC Name5,6-dimethyl-1,3-benzothiazole-2-thiolate
SMILESCc1cc2nc([S-])sc2cc1C
InChIInChI=1S/C9H9NS2/c1-5-3-7-8(4-6(5)2)12-9(11)10-7/h3-4H,1-2H3,(H,10,11)/p-1
InChIKeyFFQWZJULSCUVRK-UHFFFAOYSA-M
XLogP2.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,3-benzothiazole-2-thiolate?
The IUPAC name of 5,6-dimethyl-1,3-benzothiazole-2-thiolate (CID 86307103) is 5,6-dimethyl-1,3-benzothiazole-2-thiolate.
What is the SMILES notation for 5,6-dimethyl-1,3-benzothiazole-2-thiolate?
The canonical SMILES for 5,6-dimethyl-1,3-benzothiazole-2-thiolate is Cc1cc2nc([S-])sc2cc1C.
What is the InChIKey of 5,6-dimethyl-1,3-benzothiazole-2-thiolate?
The InChIKey is FFQWZJULSCUVRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NS2/c1-5-3-7-8(4-6(5)2)12-9(11)10-7/h3-4H,1-2H3,(H,10,11)/p-1.
What are the key properties of 5,6-dimethyl-1,3-benzothiazole-2-thiolate?
5,6-dimethyl-1,3-benzothiazole-2-thiolate has a molecular weight of 194.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,3-benzothiazole-2-thiolate is sourced from PubChem (CID 86307103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).