(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium

C6H12N3OS+ — CID 9170648

IUPAC(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium
SMILESCC(C)Sc1nnc(C[NH3+])o1
InChIInChI=1S/C6H11N3OS/c1-4(2)11-6-9-8-5(3-7)10-6/h4H,3,7H2,1-2H3/p+1
InChIKeyXJIRLOKWNAIORQ-UHFFFAOYSA-O
MW174.25 g/mol
LogP0.31
Rot. Bonds3

About (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium

(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium (PubChem CID 9170648) has the molecular formula C6H12N3OS+ and a molecular weight of 174.25 g/mol. Its IUPAC name is (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium.

Molecular Properties

Compound Name(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium
PubChem CID9170648
Molecular FormulaC6H12N3OS+
Molecular Weight174.25 g/mol
Exact Mass174.07
IUPAC Name(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium
SMILESCC(C)Sc1nnc(C[NH3+])o1
InChIInChI=1S/C6H11N3OS/c1-4(2)11-6-9-8-5(3-7)10-6/h4H,3,7H2,1-2H3/p+1
InChIKeyXJIRLOKWNAIORQ-UHFFFAOYSA-O
XLogP0.31
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium?
The IUPAC name of (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium (CID 9170648) is (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium.
What is the SMILES notation for (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium?
The canonical SMILES for (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium is CC(C)Sc1nnc(C[NH3+])o1.
What is the InChIKey of (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium?
The InChIKey is XJIRLOKWNAIORQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3OS/c1-4(2)11-6-9-8-5(3-7)10-6/h4H,3,7H2,1-2H3/p+1.
What are the key properties of (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium?
(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium has a molecular weight of 174.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)methylazanium is sourced from PubChem (CID 9170648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).