methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate

C11H17NO2S — CID 66113949

IUPACmethyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCC1(CC#N)CC1
InChIInChI=1S/C11H17NO2S/c1-9(7-10(13)14-2)15-8-11(3-4-11)5-6-12/h9H,3-5,7-8H2,1-2H3
InChIKeyIYEWWOXTMMNOIE-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate

methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate (PubChem CID 66113949) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate
PubChem CID66113949
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCC1(CC#N)CC1
InChIInChI=1S/C11H17NO2S/c1-9(7-10(13)14-2)15-8-11(3-4-11)5-6-12/h9H,3-5,7-8H2,1-2H3
InChIKeyIYEWWOXTMMNOIE-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate (CID 66113949) is methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate is COC(=O)CC(C)SCC1(CC#N)CC1.
What is the InChIKey of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate?
The InChIKey is IYEWWOXTMMNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9(7-10(13)14-2)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]methylsulfanyl]butanoate?
methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate has a molecular weight of 227.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate is sourced from PubChem (CID 66113949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).