3-methyl-2H-1,3-benzothiazole-2-thiol

C8H9NS2 — CID 22419215

IUPAC3-methyl-2H-1,3-benzothiazole-2-thiol
SMILESCN1c2ccccc2SC1S
InChIInChI=1S/C8H9NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5,8,10H,1H3
InChIKeyFGLXXEJCCUBWIA-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.44
Rot. Bonds

About 3-methyl-2H-1,3-benzothiazole-2-thiol

3-methyl-2H-1,3-benzothiazole-2-thiol (PubChem CID 22419215) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 3-methyl-2H-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name3-methyl-2H-1,3-benzothiazole-2-thiol
PubChem CID22419215
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name3-methyl-2H-1,3-benzothiazole-2-thiol
SMILESCN1c2ccccc2SC1S
InChIInChI=1S/C8H9NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5,8,10H,1H3
InChIKeyFGLXXEJCCUBWIA-UHFFFAOYSA-N
XLogP2.44
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-1,3-benzothiazole-2-thiol?
The IUPAC name of 3-methyl-2H-1,3-benzothiazole-2-thiol (CID 22419215) is 3-methyl-2H-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 3-methyl-2H-1,3-benzothiazole-2-thiol?
The canonical SMILES for 3-methyl-2H-1,3-benzothiazole-2-thiol is CN1c2ccccc2SC1S.
What is the InChIKey of 3-methyl-2H-1,3-benzothiazole-2-thiol?
The InChIKey is FGLXXEJCCUBWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5,8,10H,1H3.
What are the key properties of 3-methyl-2H-1,3-benzothiazole-2-thiol?
3-methyl-2H-1,3-benzothiazole-2-thiol has a molecular weight of 183.30 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 22419215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).