5-(oxan-4-ylsulfanyl)pentan-2-one

C10H18O2S — CID 62997183

IUPAC5-(oxan-4-ylsulfanyl)pentan-2-one
SMILESCC(=O)CCCSC1CCOCC1
InChIInChI=1S/C10H18O2S/c1-9(11)3-2-8-13-10-4-6-12-7-5-10/h10H,2-8H2,1H3
InChIKeyDYLUYBPOBMQXLO-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.27
Rot. Bonds5

About 5-(oxan-4-ylsulfanyl)pentan-2-one

5-(oxan-4-ylsulfanyl)pentan-2-one (PubChem CID 62997183) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 5-(oxan-4-ylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name5-(oxan-4-ylsulfanyl)pentan-2-one
PubChem CID62997183
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name5-(oxan-4-ylsulfanyl)pentan-2-one
SMILESCC(=O)CCCSC1CCOCC1
InChIInChI=1S/C10H18O2S/c1-9(11)3-2-8-13-10-4-6-12-7-5-10/h10H,2-8H2,1H3
InChIKeyDYLUYBPOBMQXLO-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.27
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 5-(oxan-4-ylsulfanyl)pentan-2-one?
The IUPAC name of 5-(oxan-4-ylsulfanyl)pentan-2-one (CID 62997183) is 5-(oxan-4-ylsulfanyl)pentan-2-one.
What is the SMILES notation for 5-(oxan-4-ylsulfanyl)pentan-2-one?
The canonical SMILES for 5-(oxan-4-ylsulfanyl)pentan-2-one is CC(=O)CCCSC1CCOCC1.
What is the InChIKey of 5-(oxan-4-ylsulfanyl)pentan-2-one?
The InChIKey is DYLUYBPOBMQXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-9(11)3-2-8-13-10-4-6-12-7-5-10/h10H,2-8H2,1H3.
What are the key properties of 5-(oxan-4-ylsulfanyl)pentan-2-one?
5-(oxan-4-ylsulfanyl)pentan-2-one has a molecular weight of 202.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-ylsulfanyl)pentan-2-one is sourced from PubChem (CID 62997183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).