propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C8H13N3O3S — CID 102630227

IUPACpropan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CN)o1
InChIInChI=1S/C8H13N3O3S/c1-5(2)13-7(12)4-15-8-11-10-6(3-9)14-8/h5H,3-4,9H2,1-2H3
InChIKeyVYBZOBJAGKESFK-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.57
Rot. Bonds5

About propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 102630227) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID102630227
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Namepropan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CN)o1
InChIInChI=1S/C8H13N3O3S/c1-5(2)13-7(12)4-15-8-11-10-6(3-9)14-8/h5H,3-4,9H2,1-2H3
InChIKeyVYBZOBJAGKESFK-UHFFFAOYSA-N
XLogP0.57
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
propan-2-yl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 865311
[5-(2-methoxypropylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630737
propan-2-yl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetate
CID 103607414
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 102630296
[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630364
[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630539
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 102629870
propan-2-yl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 861527
propan-2-yl 2-pyrimidin-2-ylsulfanylacetate
CID 47095344
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28563549
tert-butyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 47132283

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 102630227) is propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(CN)o1.
What is the InChIKey of propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VYBZOBJAGKESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-5(2)13-7(12)4-15-8-11-10-6(3-9)14-8/h5H,3-4,9H2,1-2H3.
What are the key properties of propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 231.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 102630227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).