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

C9H16O2S2 — CID 12778719

IUPAC1-(1,3-dithian-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-7(11-8(2)10)6-9-12-4-3-5-13-9/h7,9H,3-6H2,1-2H3
InChIKeyPMATUVNHHHFOGC-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.52
Rot. Bonds3

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

1-(1,3-dithian-2-yl)propan-2-yl acetate (PubChem CID 12778719) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)propan-2-yl acetate
PubChem CID12778719
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name1-(1,3-dithian-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-7(11-8(2)10)6-9-12-4-3-5-13-9/h7,9H,3-6H2,1-2H3
InChIKeyPMATUVNHHHFOGC-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

Ethyl 1,3-dithiane-2-carboxylate
CID 88552
Dithiothreitol tetraacetate
CID 162250
Thian-4-yl acetate
CID 294829
4-(Acetyloxy)-1-methylthian-1-ium iodide
CID 3042006
(r)-6-Methyl-[1,4]oxathian-2-one
CID 642750
3-Acetoxythiacyclohexane
CID 538721
Ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
CID 6917456
2-Ethoxycarbonyl-1,4-dithiane
CID 14363147
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
1,3-Dithiane-2-acetic acid, ethyl ester
CID 11298703
1,2-Di(carboethoxymethylthio) propane
CID 21723582
Tert-butyl 1,3-dithiane-2-carboxylate
CID 86007917

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)propan-2-yl acetate?
The IUPAC name of 1-(1,3-dithian-2-yl)propan-2-yl acetate (CID 12778719) is 1-(1,3-dithian-2-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(1,3-dithian-2-yl)propan-2-yl acetate?
The canonical SMILES for 1-(1,3-dithian-2-yl)propan-2-yl acetate is CC(=O)OC(C)CC1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)propan-2-yl acetate?
The InChIKey is PMATUVNHHHFOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-7(11-8(2)10)6-9-12-4-3-5-13-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-(1,3-dithian-2-yl)propan-2-yl acetate?
1-(1,3-dithian-2-yl)propan-2-yl acetate has a molecular weight of 220.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)propan-2-yl acetate is sourced from PubChem (CID 12778719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).