2-(oxan-4-ylsulfinyl)pentan-3-one

C10H18O3S — CID 64867402

IUPAC2-(oxan-4-ylsulfinyl)pentan-3-one
SMILESCCC(=O)C(C)S(=O)C1CCOCC1
InChIInChI=1S/C10H18O3S/c1-3-10(11)8(2)14(12)9-4-6-13-7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyLBYNBKRTJIUNOX-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.28
Rot. Bonds4

About 2-(oxan-4-ylsulfinyl)pentan-3-one

2-(oxan-4-ylsulfinyl)pentan-3-one (PubChem CID 64867402) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfinyl)pentan-3-one.

Molecular Properties

Compound Name2-(oxan-4-ylsulfinyl)pentan-3-one
PubChem CID64867402
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-(oxan-4-ylsulfinyl)pentan-3-one
SMILESCCC(=O)C(C)S(=O)C1CCOCC1
InChIInChI=1S/C10H18O3S/c1-3-10(11)8(2)14(12)9-4-6-13-7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyLBYNBKRTJIUNOX-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfinyl)pentan-3-one?
The IUPAC name of 2-(oxan-4-ylsulfinyl)pentan-3-one (CID 64867402) is 2-(oxan-4-ylsulfinyl)pentan-3-one.
What is the SMILES notation for 2-(oxan-4-ylsulfinyl)pentan-3-one?
The canonical SMILES for 2-(oxan-4-ylsulfinyl)pentan-3-one is CCC(=O)C(C)S(=O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfinyl)pentan-3-one?
The InChIKey is LBYNBKRTJIUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-10(11)8(2)14(12)9-4-6-13-7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(oxan-4-ylsulfinyl)pentan-3-one?
2-(oxan-4-ylsulfinyl)pentan-3-one has a molecular weight of 218.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfinyl)pentan-3-one is sourced from PubChem (CID 64867402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).