1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one

C11H20O2S2 — CID 114854228

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one
SMILESCCC1SCCSC1C(=O)CCCOC
InChIInChI=1S/C11H20O2S2/c1-3-10-11(15-8-7-14-10)9(12)5-4-6-13-2/h10-11H,3-8H2,1-2H3
InChIKeyADZVXGPUXKSMHN-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.61
Rot. Bonds6

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

1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one (PubChem CID 114854228) 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)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one
PubChem CID114854228
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one
SMILESCCC1SCCSC1C(=O)CCCOC
InChIInChI=1S/C11H20O2S2/c1-3-10-11(15-8-7-14-10)9(12)5-4-6-13-2/h10-11H,3-8H2,1-2H3
InChIKeyADZVXGPUXKSMHN-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one (CID 114854228) is 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one is CCC1SCCSC1C(=O)CCCOC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one?
The InChIKey is ADZVXGPUXKSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-3-10-11(15-8-7-14-10)9(12)5-4-6-13-2/h10-11H,3-8H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one?
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxybutan-1-one 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)-4-methoxybutan-1-one is sourced from PubChem (CID 114854228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).