(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate

C15H18N2O4S — CID 55540018

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate
SMILESCC(C)c1noc(COC(=O)c2cccc(CS(C)=O)c2)n1
InChIInChI=1S/C15H18N2O4S/c1-10(2)14-16-13(21-17-14)8-20-15(18)12-6-4-5-11(7-12)9-22(3)19/h4-7,10H,8-9H2,1-3H3
InChIKeyCPSHQQLBXAESEG-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.43
Rot. Bonds6

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate (PubChem CID 55540018) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate
PubChem CID55540018
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate
SMILESCC(C)c1noc(COC(=O)c2cccc(CS(C)=O)c2)n1
InChIInChI=1S/C15H18N2O4S/c1-10(2)14-16-13(21-17-14)8-20-15(18)12-6-4-5-11(7-12)9-22(3)19/h4-7,10H,8-9H2,1-3H3
InChIKeyCPSHQQLBXAESEG-UHFFFAOYSA-N
XLogP2.43
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate (CID 55540018) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate is CC(C)c1noc(COC(=O)c2cccc(CS(C)=O)c2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate?
The InChIKey is CPSHQQLBXAESEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10(2)14-16-13(21-17-14)8-20-15(18)12-6-4-5-11(7-12)9-22(3)19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate has a molecular weight of 322.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55540018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).