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

C11H18O3S2 — CID 10244467

IUPACethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)SCCCS1
InChIInChI=1S/C11H18O3S2/c1-3-14-10(13)11(6-5-9(2)12)15-7-4-8-16-11/h3-8H2,1-2H3
InChIKeyOCUXGTSGQQCXOE-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.49
Rot. Bonds5

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

ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate (PubChem CID 10244467) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
PubChem CID10244467
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Nameethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)SCCCS1
InChIInChI=1S/C11H18O3S2/c1-3-14-10(13)11(6-5-9(2)12)15-7-4-8-16-11/h3-8H2,1-2H3
InChIKeyOCUXGTSGQQCXOE-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
Ethyl 5-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 119053675
Ethyl 3-(2-acetyl-1,3-dithian-2-yl)propanoate
CID 134877658
ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate
CID 162416917
[5-(2-Methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
CID 15054691
Ethyl 2-(2-propyl-1,3-dithian-2-yl)acetate
CID 20313096
Ethyl 5-(1,3-dithian-2-yl)pentanoate
CID 53931511
Propan-2-yl thiane-2-carboxylate
CID 80595637
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
Ethyl 3-acetylsulfanylthiane-2-carboxylate
CID 139880194
Ethyl 4-acetylsulfanylthiane-2-carboxylate
CID 139880196
Ethyl 2-(3-oxobutyl)-1,3-dithiolane-2-carboxylate
CID 10037663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate (CID 10244467) is ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate is CCOC(=O)C1(CCC(C)=O)SCCCS1.
What is the InChIKey of ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate?
The InChIKey is OCUXGTSGQQCXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-3-14-10(13)11(6-5-9(2)12)15-7-4-8-16-11/h3-8H2,1-2H3.
What are the key properties of ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate?
ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 2.49, 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-dithiane-2-carboxylate is sourced from PubChem (CID 10244467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).