3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

C11H13N3O2S — CID 79822864

IUPAC3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1nnc(C)o1
InChIInChI=1S/C11H13N3O2S/c1-7-13-14-11(16-7)6-17-10-4-3-8(12)5-9(10)15-2/h3-5H,6,12H2,1-2H3
InChIKeyYFXUSEBSTRGHTF-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.26
Rot. Bonds4

About 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 79822864) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID79822864
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1nnc(C)o1
InChIInChI=1S/C11H13N3O2S/c1-7-13-14-11(16-7)6-17-10-4-3-8(12)5-9(10)15-2/h3-5H,6,12H2,1-2H3
InChIKeyYFXUSEBSTRGHTF-UHFFFAOYSA-N
XLogP2.26
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
CID 79823301
3-methoxy-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881474
3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 82893476
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 79822172
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8707879
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 79822864) is 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is COc1cc(N)ccc1SCc1nnc(C)o1.
What is the InChIKey of 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is YFXUSEBSTRGHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-13-14-11(16-7)6-17-10-4-3-8(12)5-9(10)15-2/h3-5H,6,12H2,1-2H3.
What are the key properties of 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline has a molecular weight of 251.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79822864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).