cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine

C13H23N3OS — CID 65130103

IUPACcyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCCSCc1noc(C(N)C2CCCCC2)n1
InChIInChI=1S/C13H23N3OS/c1-2-8-18-9-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h10,12H,2-9,14H2,1H3
InChIKeyMCKFKDXQYXWPPL-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.29
Rot. Bonds6

About cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine

cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 65130103) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Namecyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID65130103
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Namecyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCCSCc1noc(C(N)C2CCCCC2)n1
InChIInChI=1S/C13H23N3OS/c1-2-8-18-9-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h10,12H,2-9,14H2,1H3
InChIKeyMCKFKDXQYXWPPL-UHFFFAOYSA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.29
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 cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 65130103) is cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine is CCCSCc1noc(C(N)C2CCCCC2)n1.
What is the InChIKey of cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is MCKFKDXQYXWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-8-18-9-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h10,12H,2-9,14H2,1H3.
What are the key properties of cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 269.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 65130103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).