2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium

C8H14N3S+ — CID 20721789

IUPAC2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium
SMILESCc1sc(N2CCCC2)n[n+]1C
InChIInChI=1S/C8H14N3S/c1-7-10(2)9-8(12-7)11-5-3-4-6-11/h3-6H2,1-2H3/q+1
InChIKeyLVVZFZOGKRWAQA-UHFFFAOYSA-N
MW184.29 g/mol
LogP0.88
Rot. Bonds1

About 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium

2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium (PubChem CID 20721789) has the molecular formula C8H14N3S+ and a molecular weight of 184.29 g/mol. Its IUPAC name is 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium.

Molecular Properties

Compound Name2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium
PubChem CID20721789
Molecular FormulaC8H14N3S+
Molecular Weight184.29 g/mol
Exact Mass184.09
IUPAC Name2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium
SMILESCc1sc(N2CCCC2)n[n+]1C
InChIInChI=1S/C8H14N3S/c1-7-10(2)9-8(12-7)11-5-3-4-6-11/h3-6H2,1-2H3/q+1
InChIKeyLVVZFZOGKRWAQA-UHFFFAOYSA-N
XLogP0.88
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium?
The IUPAC name of 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium (CID 20721789) is 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium.
What is the SMILES notation for 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium?
The canonical SMILES for 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium is Cc1sc(N2CCCC2)n[n+]1C.
What is the InChIKey of 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium?
The InChIKey is LVVZFZOGKRWAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3S/c1-7-10(2)9-8(12-7)11-5-3-4-6-11/h3-6H2,1-2H3/q+1.
What are the key properties of 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium?
2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium has a molecular weight of 184.29 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-pyrrolidin-1-yl-1,3,4-thiadiazol-3-ium is sourced from PubChem (CID 20721789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).