2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol

C12H10N2S2 — CID 14420801

IUPAC2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol
SMILESSc1ccccc1N1Nc2ccccc2S1
InChIInChI=1S/C12H10N2S2/c15-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)16-14/h1-8,13,15H
InChIKeyIACSQUKVPYEFAI-UHFFFAOYSA-N
MW246.36 g/mol
LogP3.83
Rot. Bonds1

About 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol

2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol (PubChem CID 14420801) has the molecular formula C12H10N2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol.

Molecular Properties

Compound Name2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol
PubChem CID14420801
Molecular FormulaC12H10N2S2
Molecular Weight246.36 g/mol
Exact Mass246.03
IUPAC Name2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol
SMILESSc1ccccc1N1Nc2ccccc2S1
InChIInChI=1S/C12H10N2S2/c15-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)16-14/h1-8,13,15H
InChIKeyIACSQUKVPYEFAI-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol?
The IUPAC name of 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol (CID 14420801) is 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol.
What is the SMILES notation for 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol?
The canonical SMILES for 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol is Sc1ccccc1N1Nc2ccccc2S1.
What is the InChIKey of 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol?
The InChIKey is IACSQUKVPYEFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S2/c15-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)16-14/h1-8,13,15H.
What are the key properties of 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol?
2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol has a molecular weight of 246.36 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,2,3-benzothiadiazol-2-yl)benzenethiol is sourced from PubChem (CID 14420801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).