methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate

C13H20N2O3S — CID 107776286

IUPACmethyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2noc(C(C)C)n2)CC1
InChIInChI=1S/C13H20N2O3S/c1-9(2)12-14-10(15-18-12)7-19-8-13(4-5-13)6-11(16)17-3/h9H,4-8H2,1-3H3
InChIKeyOZXCRSGBCCDIJR-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.77
Rot. Bonds7

About methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776286) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776286
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2noc(C(C)C)n2)CC1
InChIInChI=1S/C13H20N2O3S/c1-9(2)12-14-10(15-18-12)7-19-8-13(4-5-13)6-11(16)17-3/h9H,4-8H2,1-3H3
InChIKeyOZXCRSGBCCDIJR-UHFFFAOYSA-N
XLogP2.77
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776286) is methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2noc(C(C)C)n2)CC1.
What is the InChIKey of methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is OZXCRSGBCCDIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)12-14-10(15-18-12)7-19-8-13(4-5-13)6-11(16)17-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).