2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole

C7H12N2S2 — CID 126997672

IUPAC2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole
SMILESCC(C)C(C)Sc1nncs1
InChIInChI=1S/C7H12N2S2/c1-5(2)6(3)11-7-9-8-4-10-7/h4-6H,1-3H3
InChIKeyHHCYWZOGVKNZKY-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.67
Rot. Bonds3

About 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole

2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole (PubChem CID 126997672) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole
PubChem CID126997672
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole
SMILESCC(C)C(C)Sc1nncs1
InChIInChI=1S/C7H12N2S2/c1-5(2)6(3)11-7-9-8-4-10-7/h4-6H,1-3H3
InChIKeyHHCYWZOGVKNZKY-UHFFFAOYSA-N
XLogP2.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole (CID 126997672) is 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole is CC(C)C(C)Sc1nncs1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is HHCYWZOGVKNZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-5(2)6(3)11-7-9-8-4-10-7/h4-6H,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole?
2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 188.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 126997672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).