2,3-dihydro-1,3-benzothiazole-2-thiol

C7H7NS2 — CID 3266369

IUPAC2,3-dihydro-1,3-benzothiazole-2-thiol
SMILESSC1Nc2ccccc2S1
InChIInChI=1S/C7H7NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,7-9H
InChIKeyPYVUUPVBIDIYPY-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.42
Rot. Bonds

About 2,3-dihydro-1,3-benzothiazole-2-thiol

2,3-dihydro-1,3-benzothiazole-2-thiol (PubChem CID 3266369) has the molecular formula C7H7NS2 and a molecular weight of 169.27 g/mol. Its IUPAC name is 2,3-dihydro-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name2,3-dihydro-1,3-benzothiazole-2-thiol
PubChem CID3266369
Molecular FormulaC7H7NS2
Molecular Weight169.27 g/mol
Exact Mass169.00
IUPAC Name2,3-dihydro-1,3-benzothiazole-2-thiol
SMILESSC1Nc2ccccc2S1
InChIInChI=1S/C7H7NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,7-9H
InChIKeyPYVUUPVBIDIYPY-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1,3-benzothiazole-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,3-benzothiazole-2-thiol?
The IUPAC name of 2,3-dihydro-1,3-benzothiazole-2-thiol (CID 3266369) is 2,3-dihydro-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 2,3-dihydro-1,3-benzothiazole-2-thiol?
The canonical SMILES for 2,3-dihydro-1,3-benzothiazole-2-thiol is SC1Nc2ccccc2S1.
What is the InChIKey of 2,3-dihydro-1,3-benzothiazole-2-thiol?
The InChIKey is PYVUUPVBIDIYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,7-9H.
What are the key properties of 2,3-dihydro-1,3-benzothiazole-2-thiol?
2,3-dihydro-1,3-benzothiazole-2-thiol has a molecular weight of 169.27 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 3266369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).