ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate

C12H20O3S2 — CID 170987961

IUPACethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate
SMILESCCOC(=O)CC(CC(C)=O)C1SCCCS1
InChIInChI=1S/C12H20O3S2/c1-3-15-11(14)8-10(7-9(2)13)12-16-5-4-6-17-12/h10,12H,3-8H2,1-2H3
InChIKeyLAKWROZDJGUSFZ-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.73
Rot. Bonds6

About ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate

ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate (PubChem CID 170987961) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate
PubChem CID170987961
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Nameethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate
SMILESCCOC(=O)CC(CC(C)=O)C1SCCCS1
InChIInChI=1S/C12H20O3S2/c1-3-15-11(14)8-10(7-9(2)13)12-16-5-4-6-17-12/h10,12H,3-8H2,1-2H3
InChIKeyLAKWROZDJGUSFZ-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate?
The IUPAC name of ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate (CID 170987961) is ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate.
What is the SMILES notation for ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate?
The canonical SMILES for ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate is CCOC(=O)CC(CC(C)=O)C1SCCCS1.
What is the InChIKey of ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate?
The InChIKey is LAKWROZDJGUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-3-15-11(14)8-10(7-9(2)13)12-16-5-4-6-17-12/h10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate?
ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate has a molecular weight of 276.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dithian-2-yl)-5-oxohexanoate is sourced from PubChem (CID 170987961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).