methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate

C11H17NO4S — CID 66115156

IUPACmethyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C11H17NO4S/c1-9(10(13)16-2)7-17(14,15)8-11(3-4-11)5-6-12/h9H,3-5,7-8H2,1-2H3
InChIKeyMIEHMPGTDYPGHI-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.90
Rot. Bonds6

About methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate

methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate (PubChem CID 66115156) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate
PubChem CID66115156
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C11H17NO4S/c1-9(10(13)16-2)7-17(14,15)8-11(3-4-11)5-6-12/h9H,3-5,7-8H2,1-2H3
InChIKeyMIEHMPGTDYPGHI-UHFFFAOYSA-N
XLogP0.90
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate (CID 66115156) is methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate?
The InChIKey is MIEHMPGTDYPGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-9(10(13)16-2)7-17(14,15)8-11(3-4-11)5-6-12/h9H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate?
methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate has a molecular weight of 259.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 66115156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).