5-(3-methoxypropylsulfanyl)pentan-2-one

C9H18O2S — CID 63857590

IUPAC5-(3-methoxypropylsulfanyl)pentan-2-one
SMILESCOCCCSCCCC(C)=O
InChIInChI=1S/C9H18O2S/c1-9(10)5-3-7-12-8-4-6-11-2/h3-8H2,1-2H3
InChIKeyXSCLYOHFNWIOBM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.13
Rot. Bonds8

About 5-(3-methoxypropylsulfanyl)pentan-2-one

5-(3-methoxypropylsulfanyl)pentan-2-one (PubChem CID 63857590) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name5-(3-methoxypropylsulfanyl)pentan-2-one
PubChem CID63857590
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name5-(3-methoxypropylsulfanyl)pentan-2-one
SMILESCOCCCSCCCC(C)=O
InChIInChI=1S/C9H18O2S/c1-9(10)5-3-7-12-8-4-6-11-2/h3-8H2,1-2H3
InChIKeyXSCLYOHFNWIOBM-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.13
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-(3-methoxypropylsulfanyl)pentan-2-one?
The IUPAC name of 5-(3-methoxypropylsulfanyl)pentan-2-one (CID 63857590) is 5-(3-methoxypropylsulfanyl)pentan-2-one.
What is the SMILES notation for 5-(3-methoxypropylsulfanyl)pentan-2-one?
The canonical SMILES for 5-(3-methoxypropylsulfanyl)pentan-2-one is COCCCSCCCC(C)=O.
What is the InChIKey of 5-(3-methoxypropylsulfanyl)pentan-2-one?
The InChIKey is XSCLYOHFNWIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-9(10)5-3-7-12-8-4-6-11-2/h3-8H2,1-2H3.
What are the key properties of 5-(3-methoxypropylsulfanyl)pentan-2-one?
5-(3-methoxypropylsulfanyl)pentan-2-one has a molecular weight of 190.31 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfanyl)pentan-2-one is sourced from PubChem (CID 63857590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).