1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone

C11H20O2S2 — CID 115386079

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)C1SCCSC1CC
InChIInChI=1S/C11H20O2S2/c1-3-5-13-8-9(12)11-10(4-2)14-6-7-15-11/h10-11H,3-8H2,1-2H3
InChIKeyCMNMTEPKSNDVPL-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone

1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone (PubChem CID 115386079) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone
PubChem CID115386079
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)C1SCCSC1CC
InChIInChI=1S/C11H20O2S2/c1-3-5-13-8-9(12)11-10(4-2)14-6-7-15-11/h10-11H,3-8H2,1-2H3
InChIKeyCMNMTEPKSNDVPL-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385987
1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one
CID 115385863
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one
CID 114854228
1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one
CID 115385916
1-(4,4-dimethylcyclohexyl)-2-propoxyethanone
CID 79567432
2-propoxy-1-pyrrolidin-2-ylethanone
CID 116547460
2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385935
2,3-dihydrofuran-4-yl-(3-ethyl-1,4-dithian-2-yl)methanone
CID 130579316
1-(5-methyloxolan-3-yl)-2-propoxyethanone
CID 115783118
(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
1-(4-methoxypyrrolidin-2-yl)-2-propoxyethanone
CID 116560666

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone (CID 115386079) is 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone is CCCOCC(=O)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone?
The InChIKey is CMNMTEPKSNDVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-3-5-13-8-9(12)11-10(4-2)14-6-7-15-11/h10-11H,3-8H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone?
1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone has a molecular weight of 248.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone is sourced from PubChem (CID 115386079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).