6-ethylsulfanyl-4-hydroxyhexan-3-one

C8H16O2S — CID 88925738

IUPAC6-ethylsulfanyl-4-hydroxyhexan-3-one
SMILESCCSCCC(O)C(=O)CC
InChIInChI=1S/C8H16O2S/c1-3-7(9)8(10)5-6-11-4-2/h8,10H,3-6H2,1-2H3
InChIKeyUHPOCKFYFQBJRW-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.47
Rot. Bonds6

About 6-ethylsulfanyl-4-hydroxyhexan-3-one

6-ethylsulfanyl-4-hydroxyhexan-3-one (PubChem CID 88925738) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 6-ethylsulfanyl-4-hydroxyhexan-3-one.

Molecular Properties

Compound Name6-ethylsulfanyl-4-hydroxyhexan-3-one
PubChem CID88925738
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name6-ethylsulfanyl-4-hydroxyhexan-3-one
SMILESCCSCCC(O)C(=O)CC
InChIInChI=1S/C8H16O2S/c1-3-7(9)8(10)5-6-11-4-2/h8,10H,3-6H2,1-2H3
InChIKeyUHPOCKFYFQBJRW-UHFFFAOYSA-N
XLogP1.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.47
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 6-ethylsulfanyl-4-hydroxyhexan-3-one?
The IUPAC name of 6-ethylsulfanyl-4-hydroxyhexan-3-one (CID 88925738) is 6-ethylsulfanyl-4-hydroxyhexan-3-one.
What is the SMILES notation for 6-ethylsulfanyl-4-hydroxyhexan-3-one?
The canonical SMILES for 6-ethylsulfanyl-4-hydroxyhexan-3-one is CCSCCC(O)C(=O)CC.
What is the InChIKey of 6-ethylsulfanyl-4-hydroxyhexan-3-one?
The InChIKey is UHPOCKFYFQBJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-7(9)8(10)5-6-11-4-2/h8,10H,3-6H2,1-2H3.
What are the key properties of 6-ethylsulfanyl-4-hydroxyhexan-3-one?
6-ethylsulfanyl-4-hydroxyhexan-3-one has a molecular weight of 176.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-4-hydroxyhexan-3-one is sourced from PubChem (CID 88925738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).