2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole

C7H12N2S2 — CID 13381418

IUPAC2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S2/c1-7(2,3)5-8-9-6(10-4)11-5/h1-4H3
InChIKeyYLCIVKPQDDFRAN-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.56
Rot. Bonds1

About 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole

2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 13381418) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID13381418
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S2/c1-7(2,3)5-8-9-6(10-4)11-5/h1-4H3
InChIKeyYLCIVKPQDDFRAN-UHFFFAOYSA-N
XLogP2.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole (CID 13381418) is 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is YLCIVKPQDDFRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-7(2,3)5-8-9-6(10-4)11-5/h1-4H3.
What are the key properties of 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole?
2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 188.32 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 13381418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).