4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

C11H16N2O3S — CID 114392657

IUPAC4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESCSCc1noc(C2CC(C)CC2C(=O)O)n1
InChIInChI=1S/C11H16N2O3S/c1-6-3-7(8(4-6)11(14)15)10-12-9(5-17-2)13-16-10/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyFVSANPDGFVAAJV-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.15
Rot. Bonds4

About 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (PubChem CID 114392657) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
PubChem CID114392657
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESCSCc1noc(C2CC(C)CC2C(=O)O)n1
InChIInChI=1S/C11H16N2O3S/c1-6-3-7(8(4-6)11(14)15)10-12-9(5-17-2)13-16-10/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyFVSANPDGFVAAJV-UHFFFAOYSA-N
XLogP2.15
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 60791232
4-methyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclopentane-1-carboxylic acid
CID 114392630
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 115345518
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64834817
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979840
4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 136984611
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 54918234
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 60791718
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
CID 114513025
4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 114512952
2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 62550871
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (CID 114392657) is 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is CSCc1noc(C2CC(C)CC2C(=O)O)n1.
What is the InChIKey of 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The InChIKey is FVSANPDGFVAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6-3-7(8(4-6)11(14)15)10-12-9(5-17-2)13-16-10/h6-8H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114392657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).