(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate

C8H7IN2OS2 — CID 159390783

IUPAC(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCSC(=O)c1cccc2nnsc12.[2H]I
InChIInChI=1S/C8H6N2OS2.HI/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6;/h2-4H,1H3;1H/i/hD
InChIKeyLMBUZAGTXJFWAG-DYCDLGHISA-N
MW339.20 g/mol
LogP2.81
Rot. Bonds1

About (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate

(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate (PubChem CID 159390783) has the molecular formula C8H7IN2OS2 and a molecular weight of 339.20 g/mol. Its IUPAC name is (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate.

Molecular Properties

Compound Name(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
PubChem CID159390783
Molecular FormulaC8H7IN2OS2
Molecular Weight339.20 g/mol
Exact Mass338.91
IUPAC Name(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCSC(=O)c1cccc2nnsc12.[2H]I
InChIInChI=1S/C8H6N2OS2.HI/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6;/h2-4H,1H3;1H/i/hD
InChIKeyLMBUZAGTXJFWAG-DYCDLGHISA-N
XLogP2.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
The IUPAC name of (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate (CID 159390783) is (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate.
What is the SMILES notation for (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
The canonical SMILES for (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate is CSC(=O)c1cccc2nnsc12.[2H]I.
What is the InChIKey of (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
The InChIKey is LMBUZAGTXJFWAG-DYCDLGHISA-N. The full InChI is InChI=1S/C8H6N2OS2.HI/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6;/h2-4H,1H3;1H/i/hD.
What are the key properties of (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate has a molecular weight of 339.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate is sourced from PubChem (CID 159390783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).