ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate

C10H16O3S2 — CID 10037663

IUPACethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)SCCS1
InChIInChI=1S/C10H16O3S2/c1-3-13-9(12)10(5-4-8(2)11)14-6-7-15-10/h3-7H2,1-2H3
InChIKeyMFEACZYUONUGSE-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate

ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate (PubChem CID 10037663) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate
PubChem CID10037663
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Nameethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)SCCS1
InChIInChI=1S/C10H16O3S2/c1-3-13-9(12)10(5-4-8(2)11)14-6-7-15-10/h3-7H2,1-2H3
InChIKeyMFEACZYUONUGSE-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 119053675
Ethyl 3-(2-acetyl-1,3-dithian-2-yl)propanoate
CID 134877658
Ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
CID 134979595
Ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
CID 10244467
[5-(2-Methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
CID 15054691
Methyl 4-(2-methyl-1,3-dithiolan-2-yl)butanoate
CID 20219945
Ethyl 2-(2-propyl-1,3-dithiolan-2-yl)acetate
CID 20313064
Methyl 3-[2-ethyl-4-(sulfanylmethyl)-1,3-oxathiolan-2-yl]propanoate
CID 23053915
Hexyl 2-(thiolan-2-yl)acetate
CID 57108501
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
Ethyl 2-butyl-1,3-dithiolane-2-carboxylate
CID 150014521
(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
CID 10330557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate (CID 10037663) is ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate is CCOC(=O)C1(CCC(C)=O)SCCS1.
What is the InChIKey of ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate?
The InChIKey is MFEACZYUONUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S2/c1-3-13-9(12)10(5-4-8(2)11)14-6-7-15-10/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate?
ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 10037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).