4-(octan-2-yloxymethyl)thiadiazol-5-amine

C11H21N3OS — CID 62193249

IUPAC4-(octan-2-yloxymethyl)thiadiazol-5-amine
SMILESCCCCCCC(C)OCc1nnsc1N
InChIInChI=1S/C11H21N3OS/c1-3-4-5-6-7-9(2)15-8-10-11(12)16-14-13-10/h9H,3-8,12H2,1-2H3
InChIKeyISBZGNJVODDKPG-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.00
Rot. Bonds8

About 4-(octan-2-yloxymethyl)thiadiazol-5-amine

4-(octan-2-yloxymethyl)thiadiazol-5-amine (PubChem CID 62193249) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-(octan-2-yloxymethyl)thiadiazol-5-amine.

Molecular Properties

Compound Name4-(octan-2-yloxymethyl)thiadiazol-5-amine
PubChem CID62193249
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name4-(octan-2-yloxymethyl)thiadiazol-5-amine
SMILESCCCCCCC(C)OCc1nnsc1N
InChIInChI=1S/C11H21N3OS/c1-3-4-5-6-7-9(2)15-8-10-11(12)16-14-13-10/h9H,3-8,12H2,1-2H3
InChIKeyISBZGNJVODDKPG-UHFFFAOYSA-N
XLogP3.00
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(octan-2-yloxymethyl)thiadiazol-5-amine?
The IUPAC name of 4-(octan-2-yloxymethyl)thiadiazol-5-amine (CID 62193249) is 4-(octan-2-yloxymethyl)thiadiazol-5-amine.
What is the SMILES notation for 4-(octan-2-yloxymethyl)thiadiazol-5-amine?
The canonical SMILES for 4-(octan-2-yloxymethyl)thiadiazol-5-amine is CCCCCCC(C)OCc1nnsc1N.
What is the InChIKey of 4-(octan-2-yloxymethyl)thiadiazol-5-amine?
The InChIKey is ISBZGNJVODDKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-4-5-6-7-9(2)15-8-10-11(12)16-14-13-10/h9H,3-8,12H2,1-2H3.
What are the key properties of 4-(octan-2-yloxymethyl)thiadiazol-5-amine?
4-(octan-2-yloxymethyl)thiadiazol-5-amine has a molecular weight of 243.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octan-2-yloxymethyl)thiadiazol-5-amine is sourced from PubChem (CID 62193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).