1-hexylsulfanyl-5-hydroxypentan-3-one

C11H22O2S — CID 19437499

IUPAC1-hexylsulfanyl-5-hydroxypentan-3-one
SMILESCCCCCCSCCC(=O)CCO
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-9-14-10-7-11(13)6-8-12/h12H,2-10H2,1H3
InChIKeyAJGFWRUAUCPSTO-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.64
Rot. Bonds10

About 1-hexylsulfanyl-5-hydroxypentan-3-one

1-hexylsulfanyl-5-hydroxypentan-3-one (PubChem CID 19437499) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 1-hexylsulfanyl-5-hydroxypentan-3-one.

Molecular Properties

Compound Name1-hexylsulfanyl-5-hydroxypentan-3-one
PubChem CID19437499
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name1-hexylsulfanyl-5-hydroxypentan-3-one
SMILESCCCCCCSCCC(=O)CCO
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-9-14-10-7-11(13)6-8-12/h12H,2-10H2,1H3
InChIKeyAJGFWRUAUCPSTO-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.64
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 1-hexylsulfanyl-5-hydroxypentan-3-one?
The IUPAC name of 1-hexylsulfanyl-5-hydroxypentan-3-one (CID 19437499) is 1-hexylsulfanyl-5-hydroxypentan-3-one.
What is the SMILES notation for 1-hexylsulfanyl-5-hydroxypentan-3-one?
The canonical SMILES for 1-hexylsulfanyl-5-hydroxypentan-3-one is CCCCCCSCCC(=O)CCO.
What is the InChIKey of 1-hexylsulfanyl-5-hydroxypentan-3-one?
The InChIKey is AJGFWRUAUCPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-2-3-4-5-9-14-10-7-11(13)6-8-12/h12H,2-10H2,1H3.
What are the key properties of 1-hexylsulfanyl-5-hydroxypentan-3-one?
1-hexylsulfanyl-5-hydroxypentan-3-one has a molecular weight of 218.36 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-5-hydroxypentan-3-one is sourced from PubChem (CID 19437499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).