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

C9H16O2S2 — CID 10585046

IUPAC2-(1,3-dithian-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-7(10)11-9(2,3)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3
InChIKeyJZIFYAFKEAWOMN-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.52
Rot. Bonds2

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

2-(1,3-dithian-2-yl)propan-2-yl acetate (PubChem CID 10585046) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-(1,3-dithian-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(1,3-dithian-2-yl)propan-2-yl acetate
PubChem CID10585046
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name2-(1,3-dithian-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-7(10)11-9(2,3)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3
InChIKeyJZIFYAFKEAWOMN-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-yl)propan-2-yl acetate?
The IUPAC name of 2-(1,3-dithian-2-yl)propan-2-yl acetate (CID 10585046) is 2-(1,3-dithian-2-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(1,3-dithian-2-yl)propan-2-yl acetate?
The canonical SMILES for 2-(1,3-dithian-2-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1SCCCS1.
What is the InChIKey of 2-(1,3-dithian-2-yl)propan-2-yl acetate?
The InChIKey is JZIFYAFKEAWOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-7(10)11-9(2,3)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3.
What are the key properties of 2-(1,3-dithian-2-yl)propan-2-yl acetate?
2-(1,3-dithian-2-yl)propan-2-yl acetate has a molecular weight of 220.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-yl)propan-2-yl acetate is sourced from PubChem (CID 10585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).