methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate

C15H18N2O3S — CID 96563554

IUPACmethyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)SCc1nc(Cc2ccccc2C)no1
InChIInChI=1S/C15H18N2O3S/c1-10-6-4-5-7-12(10)8-13-16-14(20-17-13)9-21-11(2)15(18)19-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyBPHJTEVAZVFDRR-LLVKDONJSA-N
MW306.39 g/mol
LogP2.76
Rot. Bonds6

About methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate

methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate (PubChem CID 96563554) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
PubChem CID96563554
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)SCc1nc(Cc2ccccc2C)no1
InChIInChI=1S/C15H18N2O3S/c1-10-6-4-5-7-12(10)8-13-16-14(20-17-13)9-21-11(2)15(18)19-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyBPHJTEVAZVFDRR-LLVKDONJSA-N
XLogP2.76
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate with MolForge

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Related Compounds

methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
CID 78842894
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
1-methoxy-N-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63350699
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482945
3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78874035
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78846380
2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 71860539
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate (CID 96563554) is methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate is COC(=O)[C@@H](C)SCc1nc(Cc2ccccc2C)no1.
What is the InChIKey of methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
The InChIKey is BPHJTEVAZVFDRR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-6-4-5-7-12(10)8-13-16-14(20-17-13)9-21-11(2)15(18)19-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate has a molecular weight of 306.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 96563554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).