5-butyl-1,2,4-thiadiazol-4-ium

C6H11N2S+ — CID 173077140

IUPAC5-butyl-1,2,4-thiadiazol-4-ium
SMILESCCCCc1[nH+]cns1
InChIInChI=1S/C6H10N2S/c1-2-3-4-6-7-5-8-9-6/h5H,2-4H2,1H3/p+1
InChIKeyOUMCIDPAWWNDOV-UHFFFAOYSA-O
MW143.23 g/mol
LogP1.30
Rot. Bonds3

About 5-butyl-1,2,4-thiadiazol-4-ium

5-butyl-1,2,4-thiadiazol-4-ium (PubChem CID 173077140) has the molecular formula C6H11N2S+ and a molecular weight of 143.23 g/mol. Its IUPAC name is 5-butyl-1,2,4-thiadiazol-4-ium.

Molecular Properties

Compound Name5-butyl-1,2,4-thiadiazol-4-ium
PubChem CID173077140
Molecular FormulaC6H11N2S+
Molecular Weight143.23 g/mol
Exact Mass143.06
IUPAC Name5-butyl-1,2,4-thiadiazol-4-ium
SMILESCCCCc1[nH+]cns1
InChIInChI=1S/C6H10N2S/c1-2-3-4-6-7-5-8-9-6/h5H,2-4H2,1H3/p+1
InChIKeyOUMCIDPAWWNDOV-UHFFFAOYSA-O
XLogP1.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2,4-thiadiazol-4-ium?
The IUPAC name of 5-butyl-1,2,4-thiadiazol-4-ium (CID 173077140) is 5-butyl-1,2,4-thiadiazol-4-ium.
What is the SMILES notation for 5-butyl-1,2,4-thiadiazol-4-ium?
The canonical SMILES for 5-butyl-1,2,4-thiadiazol-4-ium is CCCCc1[nH+]cns1.
What is the InChIKey of 5-butyl-1,2,4-thiadiazol-4-ium?
The InChIKey is OUMCIDPAWWNDOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2S/c1-2-3-4-6-7-5-8-9-6/h5H,2-4H2,1H3/p+1.
What are the key properties of 5-butyl-1,2,4-thiadiazol-4-ium?
5-butyl-1,2,4-thiadiazol-4-ium has a molecular weight of 143.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2,4-thiadiazol-4-ium is sourced from PubChem (CID 173077140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).