2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole

C7H12N2S3 — CID 71381626

IUPAC2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SSC(C)(C)C)s1
InChIInChI=1S/C7H12N2S3/c1-5-8-9-6(10-5)11-12-7(2,3)4/h1-4H3
InChIKeyPJWFUNBTBDTNOU-UHFFFAOYSA-N
MW220.39 g/mol
LogP3.39
Rot. Bonds2

About 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole

2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole (PubChem CID 71381626) has the molecular formula C7H12N2S3 and a molecular weight of 220.39 g/mol. Its IUPAC name is 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole
PubChem CID71381626
Molecular FormulaC7H12N2S3
Molecular Weight220.39 g/mol
Exact Mass220.02
IUPAC Name2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SSC(C)(C)C)s1
InChIInChI=1S/C7H12N2S3/c1-5-8-9-6(10-5)11-12-7(2,3)4/h1-4H3
InChIKeyPJWFUNBTBDTNOU-UHFFFAOYSA-N
XLogP3.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole (CID 71381626) is 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(SSC(C)(C)C)s1.
What is the InChIKey of 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is PJWFUNBTBDTNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S3/c1-5-8-9-6(10-5)11-12-7(2,3)4/h1-4H3.
What are the key properties of 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole?
2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 220.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldisulfanyl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 71381626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).