ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate

C10H15NO4S — CID 65493455

IUPACethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C10H15NO4S/c1-2-15-9(12)7-16(13,14)8-10(3-4-10)5-6-11/h2-5,7-8H2,1H3
InChIKeyJIRLDVIJWUSNME-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.66
Rot. Bonds6

About ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate

ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate (PubChem CID 65493455) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
PubChem CID65493455
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Nameethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C10H15NO4S/c1-2-15-9(12)7-16(13,14)8-10(3-4-10)5-6-11/h2-5,7-8H2,1H3
InChIKeyJIRLDVIJWUSNME-UHFFFAOYSA-N
XLogP0.66
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate (CID 65493455) is ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate?
The InChIKey is JIRLDVIJWUSNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-2-15-9(12)7-16(13,14)8-10(3-4-10)5-6-11/h2-5,7-8H2,1H3.
What are the key properties of ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate?
ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate has a molecular weight of 245.30 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate is sourced from PubChem (CID 65493455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).