3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one

C9H18O2S — CID 103343875

IUPAC3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one
SMILESCCSCCC(CCO)C(C)=O
InChIInChI=1S/C9H18O2S/c1-3-12-7-5-9(4-6-10)8(2)11/h9-10H,3-7H2,1-2H3
InChIKeyIJVYQASVUQTZQN-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.72
Rot. Bonds7

About 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one

3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one (PubChem CID 103343875) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one
PubChem CID103343875
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one
SMILESCCSCCC(CCO)C(C)=O
InChIInChI=1S/C9H18O2S/c1-3-12-7-5-9(4-6-10)8(2)11/h9-10H,3-7H2,1-2H3
InChIKeyIJVYQASVUQTZQN-UHFFFAOYSA-N
XLogP1.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one?
The IUPAC name of 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one (CID 103343875) is 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one is CCSCCC(CCO)C(C)=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one?
The InChIKey is IJVYQASVUQTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-12-7-5-9(4-6-10)8(2)11/h9-10H,3-7H2,1-2H3.
What are the key properties of 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one?
3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one has a molecular weight of 190.31 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-5-hydroxypentan-2-one is sourced from PubChem (CID 103343875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).