1-(1,4-dithian-2-yl)ethyl acetate

C8H14O2S2 — CID 174451330

IUPAC1-(1,4-dithian-2-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CSCCS1
InChIInChI=1S/C8H14O2S2/c1-6(10-7(2)9)8-5-11-3-4-12-8/h6,8H,3-5H2,1-2H3
InChIKeyGZZMBGMMZZZUKA-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.79
Rot. Bonds2

About 1-(1,4-dithian-2-yl)ethyl acetate

1-(1,4-dithian-2-yl)ethyl acetate (PubChem CID 174451330) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)ethyl acetate
PubChem CID174451330
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name1-(1,4-dithian-2-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CSCCS1
InChIInChI=1S/C8H14O2S2/c1-6(10-7(2)9)8-5-11-3-4-12-8/h6,8H,3-5H2,1-2H3
InChIKeyGZZMBGMMZZZUKA-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)ethyl acetate?
The IUPAC name of 1-(1,4-dithian-2-yl)ethyl acetate (CID 174451330) is 1-(1,4-dithian-2-yl)ethyl acetate.
What is the SMILES notation for 1-(1,4-dithian-2-yl)ethyl acetate?
The canonical SMILES for 1-(1,4-dithian-2-yl)ethyl acetate is CC(=O)OC(C)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)ethyl acetate?
The InChIKey is GZZMBGMMZZZUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-6(10-7(2)9)8-5-11-3-4-12-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)ethyl acetate?
1-(1,4-dithian-2-yl)ethyl acetate has a molecular weight of 206.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)ethyl acetate is sourced from PubChem (CID 174451330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).