(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one

C11H22O2S — CID 162132156

IUPAC(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one
SMILESCCC(O)CSCC[C@H](CC)C(C)=O
InChIInChI=1S/C11H22O2S/c1-4-10(9(3)12)6-7-14-8-11(13)5-2/h10-11,13H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyDLQNYAVWUCZNTB-VUWPPUDQSA-N
MW218.36 g/mol
LogP2.50
Rot. Bonds8

About (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one

(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one (PubChem CID 162132156) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one
PubChem CID162132156
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one
SMILESCCC(O)CSCC[C@H](CC)C(C)=O
InChIInChI=1S/C11H22O2S/c1-4-10(9(3)12)6-7-14-8-11(13)5-2/h10-11,13H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyDLQNYAVWUCZNTB-VUWPPUDQSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.50
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 (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one?
The IUPAC name of (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one (CID 162132156) is (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one.
What is the SMILES notation for (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one?
The canonical SMILES for (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one is CCC(O)CSCC[C@H](CC)C(C)=O.
What is the InChIKey of (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one?
The InChIKey is DLQNYAVWUCZNTB-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-10(9(3)12)6-7-14-8-11(13)5-2/h10-11,13H,4-8H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one?
(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one has a molecular weight of 218.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one is sourced from PubChem (CID 162132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).