2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole

C10H17N3S — CID 96870318

IUPAC2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc([C@@H]2CCCN2)s1
InChIInChI=1S/C10H17N3S/c1-10(2,3)9-13-12-8(14-9)7-5-4-6-11-7/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyWSBPDUSQBDZZGA-ZETCQYMHSA-N
MW211.33 g/mol
LogP2.26
Rot. Bonds1

About 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole (PubChem CID 96870318) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole
PubChem CID96870318
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc([C@@H]2CCCN2)s1
InChIInChI=1S/C10H17N3S/c1-10(2,3)9-13-12-8(14-9)7-5-4-6-11-7/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyWSBPDUSQBDZZGA-ZETCQYMHSA-N
XLogP2.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole (CID 96870318) is 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole is CC(C)(C)c1nnc([C@@H]2CCCN2)s1.
What is the InChIKey of 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole?
The InChIKey is WSBPDUSQBDZZGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3S/c1-10(2,3)9-13-12-8(14-9)7-5-4-6-11-7/h7,11H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole has a molecular weight of 211.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 96870318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).