4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline

C16H15N3O2S — CID 58929121

IUPAC4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline
SMILESCSCc1nnc(-c2ccccc2Oc2ccc(N)cc2)o1
InChIInChI=1S/C16H15N3O2S/c1-22-10-15-18-19-16(21-15)13-4-2-3-5-14(13)20-12-8-6-11(17)7-9-12/h2-9H,10,17H2,1H3
InChIKeyCPGJQNOFRWIVOG-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline

4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline (PubChem CID 58929121) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline
PubChem CID58929121
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline
SMILESCSCc1nnc(-c2ccccc2Oc2ccc(N)cc2)o1
InChIInChI=1S/C16H15N3O2S/c1-22-10-15-18-19-16(21-15)13-4-2-3-5-14(13)20-12-8-6-11(17)7-9-12/h2-9H,10,17H2,1H3
InChIKeyCPGJQNOFRWIVOG-UHFFFAOYSA-N
XLogP3.97
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline?
The IUPAC name of 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline (CID 58929121) is 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline.
What is the SMILES notation for 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline?
The canonical SMILES for 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline is CSCc1nnc(-c2ccccc2Oc2ccc(N)cc2)o1.
What is the InChIKey of 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline?
The InChIKey is CPGJQNOFRWIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-22-10-15-18-19-16(21-15)13-4-2-3-5-14(13)20-12-8-6-11(17)7-9-12/h2-9H,10,17H2,1H3.
What are the key properties of 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline?
4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline has a molecular weight of 313.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]aniline is sourced from PubChem (CID 58929121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).