4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one

C10H18O2S2 — CID 114854226

IUPAC4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one
SMILESCOCCCC(=O)C1SCCSC1C
InChIInChI=1S/C10H18O2S2/c1-8-10(14-7-6-13-8)9(11)4-3-5-12-2/h8,10H,3-7H2,1-2H3
InChIKeyLBDUAEIGTZYNGD-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.22
Rot. Bonds5

About 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one

4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one (PubChem CID 114854226) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one
PubChem CID114854226
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one
SMILESCOCCCC(=O)C1SCCSC1C
InChIInChI=1S/C10H18O2S2/c1-8-10(14-7-6-13-8)9(11)4-3-5-12-2/h8,10H,3-7H2,1-2H3
InChIKeyLBDUAEIGTZYNGD-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.22
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 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one (CID 114854226) is 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one is COCCCC(=O)C1SCCSC1C.
What is the InChIKey of 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one?
The InChIKey is LBDUAEIGTZYNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-8-10(14-7-6-13-8)9(11)4-3-5-12-2/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one?
4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one has a molecular weight of 234.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one is sourced from PubChem (CID 114854226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).