2-(2-methoxyethylsulfanyl)pentan-3-one

C8H16O2S — CID 64869121

IUPAC2-(2-methoxyethylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCCOC
InChIInChI=1S/C8H16O2S/c1-4-8(9)7(2)11-6-5-10-3/h7H,4-6H2,1-3H3
InChIKeyDMFDXWOOVNDLRH-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.73
Rot. Bonds6

About 2-(2-methoxyethylsulfanyl)pentan-3-one

2-(2-methoxyethylsulfanyl)pentan-3-one (PubChem CID 64869121) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)pentan-3-one
PubChem CID64869121
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-(2-methoxyethylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCCOC
InChIInChI=1S/C8H16O2S/c1-4-8(9)7(2)11-6-5-10-3/h7H,4-6H2,1-3H3
InChIKeyDMFDXWOOVNDLRH-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-methoxyethylsulfanyl)pentan-3-one?
The IUPAC name of 2-(2-methoxyethylsulfanyl)pentan-3-one (CID 64869121) is 2-(2-methoxyethylsulfanyl)pentan-3-one.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)pentan-3-one?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)pentan-3-one is CCC(=O)C(C)SCCOC.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)pentan-3-one?
The InChIKey is DMFDXWOOVNDLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-8(9)7(2)11-6-5-10-3/h7H,4-6H2,1-3H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)pentan-3-one?
2-(2-methoxyethylsulfanyl)pentan-3-one has a molecular weight of 176.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)pentan-3-one is sourced from PubChem (CID 64869121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).