methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate

C11H10N2O3S — CID 67266859

IUPACmethyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(CSc2ccccc2)n1
InChIInChI=1S/C11H10N2O3S/c1-15-11(14)10-12-9(16-13-10)7-17-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyVDOHWQXNZBJFCM-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.15
Rot. Bonds4

About methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate

methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 67266859) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID67266859
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Namemethyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(CSc2ccccc2)n1
InChIInChI=1S/C11H10N2O3S/c1-15-11(14)10-12-9(16-13-10)7-17-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyVDOHWQXNZBJFCM-UHFFFAOYSA-N
XLogP2.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65143742
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
2-amino-2-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633193
2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633922
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 79212212
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
methyl 3-[[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 30898964
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide
CID 30777843
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2R)-2-phenylbutyl]benzamide
CID 30777841

Frequently Asked Questions

What is the IUPAC name of methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate (CID 67266859) is methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate is COC(=O)c1noc(CSc2ccccc2)n1.
What is the InChIKey of methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is VDOHWQXNZBJFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-15-11(14)10-12-9(16-13-10)7-17-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate?
methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 67266859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).