ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate

C12H20O4S — CID 106495060

IUPACethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate
SMILESCCOC(=O)CCC(=O)CSCC1CCCO1
InChIInChI=1S/C12H20O4S/c1-2-15-12(14)6-5-10(13)8-17-9-11-4-3-7-16-11/h11H,2-9H2,1H3
InChIKeyCUKDGKIMNUUNFV-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.81
Rot. Bonds8

About ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate

ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate (PubChem CID 106495060) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate
PubChem CID106495060
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Nameethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate
SMILESCCOC(=O)CCC(=O)CSCC1CCCO1
InChIInChI=1S/C12H20O4S/c1-2-15-12(14)6-5-10(13)8-17-9-11-4-3-7-16-11/h11H,2-9H2,1H3
InChIKeyCUKDGKIMNUUNFV-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate (CID 106495060) is ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate is CCOC(=O)CCC(=O)CSCC1CCCO1.
What is the InChIKey of ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate?
The InChIKey is CUKDGKIMNUUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-2-15-12(14)6-5-10(13)8-17-9-11-4-3-7-16-11/h11H,2-9H2,1H3.
What are the key properties of ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate?
ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate has a molecular weight of 260.35 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate is sourced from PubChem (CID 106495060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).