2,1,3-benzothiadiazol-4-ylmethanethiol

C7H6N2S2 — CID 3063273

IUPAC2,1,3-benzothiadiazol-4-ylmethanethiol
SMILESSCc1cccc2nsnc12
InChIInChI=1S/C7H6N2S2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-3,10H,4H2
InChIKeyLOAWEDNIQUVCNE-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.12
Rot. Bonds1

About 2,1,3-benzothiadiazol-4-ylmethanethiol

2,1,3-benzothiadiazol-4-ylmethanethiol (PubChem CID 3063273) has the molecular formula C7H6N2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-4-ylmethanethiol.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-4-ylmethanethiol
PubChem CID3063273
Molecular FormulaC7H6N2S2
Molecular Weight182.27 g/mol
Exact Mass182.00
IUPAC Name2,1,3-benzothiadiazol-4-ylmethanethiol
SMILESSCc1cccc2nsnc12
InChIInChI=1S/C7H6N2S2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-3,10H,4H2
InChIKeyLOAWEDNIQUVCNE-UHFFFAOYSA-N
XLogP2.12
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,1,3-benzothiadiazol-4-ylmethanethiol?
The IUPAC name of 2,1,3-benzothiadiazol-4-ylmethanethiol (CID 3063273) is 2,1,3-benzothiadiazol-4-ylmethanethiol.
What is the SMILES notation for 2,1,3-benzothiadiazol-4-ylmethanethiol?
The canonical SMILES for 2,1,3-benzothiadiazol-4-ylmethanethiol is SCc1cccc2nsnc12.
What is the InChIKey of 2,1,3-benzothiadiazol-4-ylmethanethiol?
The InChIKey is LOAWEDNIQUVCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-3,10H,4H2.
What are the key properties of 2,1,3-benzothiadiazol-4-ylmethanethiol?
2,1,3-benzothiadiazol-4-ylmethanethiol has a molecular weight of 182.27 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-4-ylmethanethiol is sourced from PubChem (CID 3063273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).