6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid

C10H20O5S2 — CID 159952100

IUPAC6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid
SMILESCC(C)(CC(=O)CCSCCO)CS(=O)(=O)O
InChIInChI=1S/C10H20O5S2/c1-10(2,8-17(13,14)15)7-9(12)3-5-16-6-4-11/h11H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyJESHBBHQYBYFQH-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.98
Rot. Bonds9

About 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid

6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid (PubChem CID 159952100) has the molecular formula C10H20O5S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid
PubChem CID159952100
Molecular FormulaC10H20O5S2
Molecular Weight284.40 g/mol
Exact Mass284.08
IUPAC Name6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid
SMILESCC(C)(CC(=O)CCSCCO)CS(=O)(=O)O
InChIInChI=1S/C10H20O5S2/c1-10(2,8-17(13,14)15)7-9(12)3-5-16-6-4-11/h11H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyJESHBBHQYBYFQH-UHFFFAOYSA-N
XLogP0.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
CID 57196981
[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium
CID 159952101
6-amino-1-hydroxy-5,5-dimethylhexan-3-one
CID 157367139
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
4-amino-2,2-dimethylbutane-1-sulfonic acid
CID 155264167
1-(2-hydroxyethylsulfanyl)-3,3-dimethylbutan-2-one
CID 43225024
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-(3-fluorobutylsulfanyl)ethanol
CID 130735395

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid?
The IUPAC name of 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid (CID 159952100) is 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid.
What is the SMILES notation for 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid?
The canonical SMILES for 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid is CC(C)(CC(=O)CCSCCO)CS(=O)(=O)O.
What is the InChIKey of 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid?
The InChIKey is JESHBBHQYBYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S2/c1-10(2,8-17(13,14)15)7-9(12)3-5-16-6-4-11/h11H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid?
6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid has a molecular weight of 284.40 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 159952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).