1-(2-methylsulfonylethylsulfanyl)pentan-2-one

C8H16O3S2 — CID 63660108

IUPAC1-(2-methylsulfonylethylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSCCS(C)(=O)=O
InChIInChI=1S/C8H16O3S2/c1-3-4-8(9)7-12-5-6-13(2,10)11/h3-7H2,1-2H3
InChIKeyDWDZXUNNTSMVMK-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.13
Rot. Bonds7

About 1-(2-methylsulfonylethylsulfanyl)pentan-2-one

1-(2-methylsulfonylethylsulfanyl)pentan-2-one (PubChem CID 63660108) has the molecular formula C8H16O3S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfanyl)pentan-2-one
PubChem CID63660108
Molecular FormulaC8H16O3S2
Molecular Weight224.35 g/mol
Exact Mass224.05
IUPAC Name1-(2-methylsulfonylethylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSCCS(C)(=O)=O
InChIInChI=1S/C8H16O3S2/c1-3-4-8(9)7-12-5-6-13(2,10)11/h3-7H2,1-2H3
InChIKeyDWDZXUNNTSMVMK-UHFFFAOYSA-N
XLogP1.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.13
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-(2-methylsulfonylethylsulfanyl)pentan-2-one?
The IUPAC name of 1-(2-methylsulfonylethylsulfanyl)pentan-2-one (CID 63660108) is 1-(2-methylsulfonylethylsulfanyl)pentan-2-one.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfanyl)pentan-2-one?
The canonical SMILES for 1-(2-methylsulfonylethylsulfanyl)pentan-2-one is CCCC(=O)CSCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylethylsulfanyl)pentan-2-one?
The InChIKey is DWDZXUNNTSMVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S2/c1-3-4-8(9)7-12-5-6-13(2,10)11/h3-7H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylethylsulfanyl)pentan-2-one?
1-(2-methylsulfonylethylsulfanyl)pentan-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfanyl)pentan-2-one is sourced from PubChem (CID 63660108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).