2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole

C12H18N2S — CID 54252467

IUPAC2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole
SMILESCC1(c2nncs2)CCC2CC1C2(C)C
InChIInChI=1S/C12H18N2S/c1-11(2)8-4-5-12(3,9(11)6-8)10-14-13-7-15-10/h7-9H,4-6H2,1-3H3
InChIKeyQXSPCFUEHGRDDN-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.25
Rot. Bonds1

About 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole

2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole (PubChem CID 54252467) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole
PubChem CID54252467
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole
SMILESCC1(c2nncs2)CCC2CC1C2(C)C
InChIInChI=1S/C12H18N2S/c1-11(2)8-4-5-12(3,9(11)6-8)10-14-13-7-15-10/h7-9H,4-6H2,1-3H3
InChIKeyQXSPCFUEHGRDDN-UHFFFAOYSA-N
XLogP3.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole (CID 54252467) is 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole is CC1(c2nncs2)CCC2CC1C2(C)C.
What is the InChIKey of 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole?
The InChIKey is QXSPCFUEHGRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-11(2)8-4-5-12(3,9(11)6-8)10-14-13-7-15-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole?
2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole has a molecular weight of 222.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 54252467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).