3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile

C14H15N3O2S — CID 97331065

IUPAC3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile
SMILESCOc1cc(C#N)ccc1CS[C@H](C)c1nc(C)no1
InChIInChI=1S/C14H15N3O2S/c1-9(14-16-10(2)17-19-14)20-8-12-5-4-11(7-15)6-13(12)18-3/h4-6,9H,8H2,1-3H3/t9-/m1/s1
InChIKeyBUIUISSDALXFSQ-SECBINFHSA-N
MW289.36 g/mol
LogP3.25
Rot. Bonds5

About 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile

3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile (PubChem CID 97331065) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile
PubChem CID97331065
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile
SMILESCOc1cc(C#N)ccc1CS[C@H](C)c1nc(C)no1
InChIInChI=1S/C14H15N3O2S/c1-9(14-16-10(2)17-19-14)20-8-12-5-4-11(7-15)6-13(12)18-3/h4-6,9H,8H2,1-3H3/t9-/m1/s1
InChIKeyBUIUISSDALXFSQ-SECBINFHSA-N
XLogP3.25
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile (CID 97331065) is 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile is COc1cc(C#N)ccc1CS[C@H](C)c1nc(C)no1.
What is the InChIKey of 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile?
The InChIKey is BUIUISSDALXFSQ-SECBINFHSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9(14-16-10(2)17-19-14)20-8-12-5-4-11(7-15)6-13(12)18-3/h4-6,9H,8H2,1-3H3/t9-/m1/s1.
What are the key properties of 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile?
3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile has a molecular weight of 289.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 97331065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).