4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

C12H11N3O2S — CID 5235340

IUPAC4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOCc1nnc(SCc2ccc(C#N)cc2)o1
InChIInChI=1S/C12H11N3O2S/c1-16-7-11-14-15-12(17-11)18-8-10-4-2-9(6-13)3-5-10/h2-5H,7-8H2,1H3
InChIKeyMDJYWFYMSGMQJN-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.38
Rot. Bonds5

About 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 5235340) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID5235340
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOCc1nnc(SCc2ccc(C#N)cc2)o1
InChIInChI=1S/C12H11N3O2S/c1-16-7-11-14-15-12(17-11)18-8-10-4-2-9(6-13)3-5-10/h2-5H,7-8H2,1H3
InChIKeyMDJYWFYMSGMQJN-UHFFFAOYSA-N
XLogP2.38
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 51289641
3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 42986629
4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile
CID 46689578
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 31157026
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 126365502
2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47774160

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 5235340) is 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is COCc1nnc(SCc2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is MDJYWFYMSGMQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-16-7-11-14-15-12(17-11)18-8-10-4-2-9(6-13)3-5-10/h2-5H,7-8H2,1H3.
What are the key properties of 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 261.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 5235340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).