N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine

C11H19N3OS — CID 81451470

IUPACN-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(C2(C)CCCS2)n1
InChIInChI=1S/C11H19N3OS/c1-8(2)12-7-9-13-10(15-14-9)11(3)5-4-6-16-11/h8,12H,4-7H2,1-3H3
InChIKeyXHKOIWFHAWHMIN-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.31
Rot. Bonds4

About N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine

N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 81451470) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID81451470
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC NameN-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(C2(C)CCCS2)n1
InChIInChI=1S/C11H19N3OS/c1-8(2)12-7-9-13-10(15-14-9)11(3)5-4-6-16-11/h8,12H,4-7H2,1-3H3
InChIKeyXHKOIWFHAWHMIN-UHFFFAOYSA-N
XLogP2.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 81451470) is N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CC(C)NCc1noc(C2(C)CCCS2)n1.
What is the InChIKey of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is XHKOIWFHAWHMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-8(2)12-7-9-13-10(15-14-9)11(3)5-4-6-16-11/h8,12H,4-7H2,1-3H3.
What are the key properties of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 241.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 81451470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).