[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate

C13H22O2S2 — CID 10912730

IUPAC[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/CCCC1SCCCS1
InChIInChI=1S/C13H22O2S2/c1-11(15-12(2)14)7-4-3-5-8-13-16-9-6-10-17-13/h4,7,11,13H,3,5-6,8-10H2,1-2H3/b7-4+
InChIKeyPXQJDYVTWWZBBU-QPJJXVBHSA-N
MW274.45 g/mol
LogP3.86
Rot. Bonds6

About [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate

[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate (PubChem CID 10912730) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate
PubChem CID10912730
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/CCCC1SCCCS1
InChIInChI=1S/C13H22O2S2/c1-11(15-12(2)14)7-4-3-5-8-13-16-9-6-10-17-13/h4,7,11,13H,3,5-6,8-10H2,1-2H3/b7-4+
InChIKeyPXQJDYVTWWZBBU-QPJJXVBHSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
2-pent-4-enyl-1,3-dithiane
CID 4226111
2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
[(2R,6R)-6,10-dimethylundec-3-en-2-yl] acetate
CID 54562793
methyl [(E)-oct-3-en-2-yl] carbonate
CID 14170336
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
trideca-3,7,11-trien-2-yl hydrogen carbonate
CID 87612578
[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate
CID 101223506
[(E,2R)-8-[(1S,3R)-3-chlorocyclopentyl]oct-7-en-2-yl] acetate
CID 143814921

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate?
The IUPAC name of [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate (CID 10912730) is [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate?
The canonical SMILES for [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate is CC(=O)OC(C)/C=C/CCCC1SCCCS1.
What is the InChIKey of [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate?
The InChIKey is PXQJDYVTWWZBBU-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-11(15-12(2)14)7-4-3-5-8-13-16-9-6-10-17-13/h4,7,11,13H,3,5-6,8-10H2,1-2H3/b7-4+.
What are the key properties of [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate?
[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate has a molecular weight of 274.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate is sourced from PubChem (CID 10912730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).