2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane

C13H30N2S — CID 143855350

IUPAC2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane
SMILESCC.CC.CC.Cc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S.3C2H6/c1-5-8-9-6(10-5)7(2,3)4;3*1-2/h1-4H3;3*1-2H3
InChIKeyJULBCAPIDQRBFB-UHFFFAOYSA-N
MW246.46 g/mol
LogP5.22
Rot. Bonds

About 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane

2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane (PubChem CID 143855350) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane
PubChem CID143855350
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC Name2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane
SMILESCC.CC.CC.Cc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S.3C2H6/c1-5-8-9-6(10-5)7(2,3)4;3*1-2/h1-4H3;3*1-2H3
InChIKeyJULBCAPIDQRBFB-UHFFFAOYSA-N
XLogP5.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
The IUPAC name of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane (CID 143855350) is 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane is CC.CC.CC.Cc1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
The InChIKey is JULBCAPIDQRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S.3C2H6/c1-5-8-9-6(10-5)7(2,3)4;3*1-2/h1-4H3;3*1-2H3.
What are the key properties of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane has a molecular weight of 246.46 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane is sourced from PubChem (CID 143855350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).