1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol

C7H7NO2S2 — CID 123841201

IUPAC1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol
SMILESO=S1(=O)NCc2ccc(S)cc21
InChIInChI=1S/C7H7NO2S2/c9-12(10)7-3-6(11)2-1-5(7)4-8-12/h1-3,8,11H,4H2
InChIKeyFOWCSHGMRPWVPO-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.77
Rot. Bonds

About 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol

1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol (PubChem CID 123841201) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol
PubChem CID123841201
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol
SMILESO=S1(=O)NCc2ccc(S)cc21
InChIInChI=1S/C7H7NO2S2/c9-12(10)7-3-6(11)2-1-5(7)4-8-12/h1-3,8,11H,4H2
InChIKeyFOWCSHGMRPWVPO-UHFFFAOYSA-N
XLogP0.77
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-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 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol (CID 123841201) is 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol is O=S1(=O)NCc2ccc(S)cc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol?
The InChIKey is FOWCSHGMRPWVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c9-12(10)7-3-6(11)2-1-5(7)4-8-12/h1-3,8,11H,4H2.
What are the key properties of 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol?
1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol has a molecular weight of 201.27 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-thiol is sourced from PubChem (CID 123841201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).