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

C13H17N3OS — CID 102630594

IUPAC[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCCCc2ccccc2)o1
InChIInChI=1S/C13H17N3OS/c14-10-12-15-16-13(17-12)18-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2
InChIKeyDUDWSRJISBEPQN-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.64
Rot. Bonds7

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

[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630594) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630594
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCCCc2ccccc2)o1
InChIInChI=1S/C13H17N3OS/c14-10-12-15-16-13(17-12)18-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2
InChIKeyDUDWSRJISBEPQN-UHFFFAOYSA-N
XLogP2.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.64
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 [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 102630594) is [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCCCCc2ccccc2)o1.
What is the InChIKey of [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is DUDWSRJISBEPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-10-12-15-16-13(17-12)18-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2.
What are the key properties of [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 263.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).