ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate

C13H22O4S — CID 107775825

IUPACethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
SMILESCCOC(=O)C(CC)SCC1(CC(=O)OC)CC1
InChIInChI=1S/C13H22O4S/c1-4-10(12(15)17-5-2)18-9-13(6-7-13)8-11(14)16-3/h10H,4-9H2,1-3H3
InChIKeyLVKAAJQYBOJJCA-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.40
Rot. Bonds8

About ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate

ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate (PubChem CID 107775825) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
PubChem CID107775825
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Nameethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
SMILESCCOC(=O)C(CC)SCC1(CC(=O)OC)CC1
InChIInChI=1S/C13H22O4S/c1-4-10(12(15)17-5-2)18-9-13(6-7-13)8-11(14)16-3/h10H,4-9H2,1-3H3
InChIKeyLVKAAJQYBOJJCA-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
methyl 2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107775991
methyl 2-[1-[[1-(diethylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107776024
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
CID 107775863
methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778488
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777726
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate?
The IUPAC name of ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate (CID 107775825) is ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate is CCOC(=O)C(CC)SCC1(CC(=O)OC)CC1.
What is the InChIKey of ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate?
The InChIKey is LVKAAJQYBOJJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-4-10(12(15)17-5-2)18-9-13(6-7-13)8-11(14)16-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate?
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate has a molecular weight of 274.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate is sourced from PubChem (CID 107775825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).