3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole

C12H22N2O3S2 — CID 97320417

IUPAC3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESC[C@H](CSCc1nc(C(C)(C)C)no1)CS(C)(=O)=O
InChIInChI=1S/C12H22N2O3S2/c1-9(8-19(5,15)16)6-18-7-10-13-11(14-17-10)12(2,3)4/h9H,6-8H2,1-5H3/t9-/m1/s1
InChIKeyGEZMSBJPTGBYPD-SECBINFHSA-N
MW306.45 g/mol
LogP2.28
Rot. Bonds6

About 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 97320417) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID97320417
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESC[C@H](CSCc1nc(C(C)(C)C)no1)CS(C)(=O)=O
InChIInChI=1S/C12H22N2O3S2/c1-9(8-19(5,15)16)6-18-7-10-13-11(14-17-10)12(2,3)4/h9H,6-8H2,1-5H3/t9-/m1/s1
InChIKeyGEZMSBJPTGBYPD-SECBINFHSA-N
XLogP2.28
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole (CID 97320417) is 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole is C[C@H](CSCc1nc(C(C)(C)C)no1)CS(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GEZMSBJPTGBYPD-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-9(8-19(5,15)16)6-18-7-10-13-11(14-17-10)12(2,3)4/h9H,6-8H2,1-5H3/t9-/m1/s1.
What are the key properties of 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 306.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97320417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).