5-methylsulfonylsulfanylpentanoic acid

C6H12O4S2 — CID 22610858

IUPAC5-methylsulfonylsulfanylpentanoic acid
SMILESCS(=O)(=O)SCCCCC(=O)O
InChIInChI=1S/C6H12O4S2/c1-12(9,10)11-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyUVKIQKSQWZXOGL-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.93
Rot. Bonds6

About 5-methylsulfonylsulfanylpentanoic acid

5-methylsulfonylsulfanylpentanoic acid (PubChem CID 22610858) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-methylsulfonylsulfanylpentanoic acid.

Molecular Properties

Compound Name5-methylsulfonylsulfanylpentanoic acid
PubChem CID22610858
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name5-methylsulfonylsulfanylpentanoic acid
SMILESCS(=O)(=O)SCCCCC(=O)O
InChIInChI=1S/C6H12O4S2/c1-12(9,10)11-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyUVKIQKSQWZXOGL-UHFFFAOYSA-N
XLogP0.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Sulfopentanoic acid
CID 15986686
2-Sulfamoylpentanoic acid
CID 21241989
Butansaure Sulfonsaure
CID 423755
3-methylsulfonylsulfanylpropanoic Acid
CID 5096287
Sulfovaleric acid
CID 21639765
Sulfonyl pentanoic acid
CID 22466834
5-Fluoro-5-sulfopentanoic acid
CID 87588853
6-((Methylsulfonyl)thio)hexanoic acid
CID 19842162
3-Sulfobutanoic acid
CID 316238
(4S)-4-(methyldisulfanyl)pentanoic acid
CID 11492042
(4R)-4-(methyldisulfanyl)pentanoic acid
CID 11679915
5-(Ethyldisulfanyl)pentanoic acid
CID 17827928

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylsulfanylpentanoic acid?
The IUPAC name of 5-methylsulfonylsulfanylpentanoic acid (CID 22610858) is 5-methylsulfonylsulfanylpentanoic acid.
What is the SMILES notation for 5-methylsulfonylsulfanylpentanoic acid?
The canonical SMILES for 5-methylsulfonylsulfanylpentanoic acid is CS(=O)(=O)SCCCCC(=O)O.
What is the InChIKey of 5-methylsulfonylsulfanylpentanoic acid?
The InChIKey is UVKIQKSQWZXOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S2/c1-12(9,10)11-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 5-methylsulfonylsulfanylpentanoic acid?
5-methylsulfonylsulfanylpentanoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylsulfanylpentanoic acid is sourced from PubChem (CID 22610858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).