2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole

C12H10N2O2S — CID 5019266

IUPAC2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole
SMILESC#CCSc1nnc(COc2ccccc2)o1
InChIInChI=1S/C12H10N2O2S/c1-2-8-17-12-14-13-11(16-12)9-15-10-6-4-3-5-7-10/h1,3-7H,8-9H2
InChIKeySIZPTXPUIMFKJO-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.37
Rot. Bonds5

About 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole

2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole (PubChem CID 5019266) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole
PubChem CID5019266
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole
SMILESC#CCSc1nnc(COc2ccccc2)o1
InChIInChI=1S/C12H10N2O2S/c1-2-8-17-12-14-13-11(16-12)9-15-10-6-4-3-5-7-10/h1,3-7H,8-9H2
InChIKeySIZPTXPUIMFKJO-UHFFFAOYSA-N
XLogP2.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 3171553
2-(phenoxymethyl)-5-[(4-phenoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110656017
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5223423
2-(phenoxymethyl)-5-[6-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]hexyl]-1,3,4-oxadiazole
CID 11259075
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
2-(phenoxymethyl)-5-(pyridin-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656609
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
CID 134065469
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 78766417
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole (CID 5019266) is 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole is C#CCSc1nnc(COc2ccccc2)o1.
What is the InChIKey of 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole?
The InChIKey is SIZPTXPUIMFKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-8-17-12-14-13-11(16-12)9-15-10-6-4-3-5-7-10/h1,3-7H,8-9H2.
What are the key properties of 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole?
2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole has a molecular weight of 246.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 5019266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).