S-methyl 1,2,3-benzothiadiazole-4-carbothioate

C8H6N2OS2 — CID 54158374

IUPACS-methyl 1,2,3-benzothiadiazole-4-carbothioate
SMILESCSC(=O)c1cccc2snnc12
InChIInChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)9-10-13-6/h2-4H,1H3
InChIKeyOMQYUYOOPHBRFN-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.19
Rot. Bonds1

About S-methyl 1,2,3-benzothiadiazole-4-carbothioate

S-methyl 1,2,3-benzothiadiazole-4-carbothioate (PubChem CID 54158374) has the molecular formula C8H6N2OS2 and a molecular weight of 210.28 g/mol. Its IUPAC name is S-methyl 1,2,3-benzothiadiazole-4-carbothioate.

Molecular Properties

Compound NameS-methyl 1,2,3-benzothiadiazole-4-carbothioate
PubChem CID54158374
Molecular FormulaC8H6N2OS2
Molecular Weight210.28 g/mol
Exact Mass209.99
IUPAC NameS-methyl 1,2,3-benzothiadiazole-4-carbothioate
SMILESCSC(=O)c1cccc2snnc12
InChIInChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)9-10-13-6/h2-4H,1H3
InChIKeyOMQYUYOOPHBRFN-UHFFFAOYSA-N
XLogP2.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 1,2,3-benzothiadiazole-4-carbothioate?
The IUPAC name of S-methyl 1,2,3-benzothiadiazole-4-carbothioate (CID 54158374) is S-methyl 1,2,3-benzothiadiazole-4-carbothioate.
What is the SMILES notation for S-methyl 1,2,3-benzothiadiazole-4-carbothioate?
The canonical SMILES for S-methyl 1,2,3-benzothiadiazole-4-carbothioate is CSC(=O)c1cccc2snnc12.
What is the InChIKey of S-methyl 1,2,3-benzothiadiazole-4-carbothioate?
The InChIKey is OMQYUYOOPHBRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)9-10-13-6/h2-4H,1H3.
What are the key properties of S-methyl 1,2,3-benzothiadiazole-4-carbothioate?
S-methyl 1,2,3-benzothiadiazole-4-carbothioate has a molecular weight of 210.28 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 1,2,3-benzothiadiazole-4-carbothioate is sourced from PubChem (CID 54158374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).