6-methylsulfonylsulfanylhexanoic acid

C7H14O4S2 — CID 19842162

IUPAC6-methylsulfonylsulfanylhexanoic acid
SMILESCS(=O)(=O)SCCCCCC(=O)O
InChIInChI=1S/C7H14O4S2/c1-13(10,11)12-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyFELVFSYUZJCULW-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.32
Rot. Bonds7

About 6-methylsulfonylsulfanylhexanoic acid

6-methylsulfonylsulfanylhexanoic acid (PubChem CID 19842162) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-methylsulfonylsulfanylhexanoic acid.

Molecular Properties

Compound Name6-methylsulfonylsulfanylhexanoic acid
PubChem CID19842162
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Name6-methylsulfonylsulfanylhexanoic acid
SMILESCS(=O)(=O)SCCCCCC(=O)O
InChIInChI=1S/C7H14O4S2/c1-13(10,11)12-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyFELVFSYUZJCULW-UHFFFAOYSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonylsulfanylhexanoic acid?
The IUPAC name of 6-methylsulfonylsulfanylhexanoic acid (CID 19842162) is 6-methylsulfonylsulfanylhexanoic acid.
What is the SMILES notation for 6-methylsulfonylsulfanylhexanoic acid?
The canonical SMILES for 6-methylsulfonylsulfanylhexanoic acid is CS(=O)(=O)SCCCCCC(=O)O.
What is the InChIKey of 6-methylsulfonylsulfanylhexanoic acid?
The InChIKey is FELVFSYUZJCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S2/c1-13(10,11)12-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 6-methylsulfonylsulfanylhexanoic acid?
6-methylsulfonylsulfanylhexanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonylsulfanylhexanoic acid is sourced from PubChem (CID 19842162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).