2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone

C10H18O2S2 — CID 115385987

IUPAC2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCOCC(=O)C1SCCSC1CC
InChIInChI=1S/C10H18O2S2/c1-3-9-10(14-6-5-13-9)8(11)7-12-4-2/h9-10H,3-7H2,1-2H3
InChIKeyNDAHUJULAXLJDO-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.22
Rot. Bonds5

About 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone

2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385987) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone
PubChem CID115385987
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCOCC(=O)C1SCCSC1CC
InChIInChI=1S/C10H18O2S2/c1-3-9-10(14-6-5-13-9)8(11)7-12-4-2/h9-10H,3-7H2,1-2H3
InChIKeyNDAHUJULAXLJDO-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone (CID 115385987) is 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone is CCOCC(=O)C1SCCSC1CC.
What is the InChIKey of 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is NDAHUJULAXLJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-9-10(14-6-5-13-9)8(11)7-12-4-2/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 234.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).