ethyl 2-(1,3-dithian-2-yl)acetate

C8H14O2S2 — CID 11298703

IUPACethyl 2-(1,3-dithian-2-yl)acetate
SMILESCCOC(=O)CC1SCCCS1
InChIInChI=1S/C8H14O2S2/c1-2-10-7(9)6-8-11-4-3-5-12-8/h8H,2-6H2,1H3
InChIKeyLLVWFZOQANNVNJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.14
Rot. Bonds3

About ethyl 2-(1,3-dithian-2-yl)acetate

ethyl 2-(1,3-dithian-2-yl)acetate (PubChem CID 11298703) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethyl 2-(1,3-dithian-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithian-2-yl)acetate
PubChem CID11298703
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Nameethyl 2-(1,3-dithian-2-yl)acetate
SMILESCCOC(=O)CC1SCCCS1
InChIInChI=1S/C8H14O2S2/c1-2-10-7(9)6-8-11-4-3-5-12-8/h8H,2-6H2,1H3
InChIKeyLLVWFZOQANNVNJ-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithian-2-yl)acetate?
The IUPAC name of ethyl 2-(1,3-dithian-2-yl)acetate (CID 11298703) is ethyl 2-(1,3-dithian-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-dithian-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-dithian-2-yl)acetate is CCOC(=O)CC1SCCCS1.
What is the InChIKey of ethyl 2-(1,3-dithian-2-yl)acetate?
The InChIKey is LLVWFZOQANNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-2-10-7(9)6-8-11-4-3-5-12-8/h8H,2-6H2,1H3.
What are the key properties of ethyl 2-(1,3-dithian-2-yl)acetate?
ethyl 2-(1,3-dithian-2-yl)acetate has a molecular weight of 206.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithian-2-yl)acetate is sourced from PubChem (CID 11298703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).