1-methylsulfanyl-6-oxohexane-3-sulfonic acid

C7H14O4S2 — CID 146762110

IUPAC1-methylsulfanyl-6-oxohexane-3-sulfonic acid
SMILESCSCCC(CCC=O)S(=O)(=O)O
InChIInChI=1S/C7H14O4S2/c1-12-6-4-7(3-2-5-8)13(9,10)11/h5,7H,2-4,6H2,1H3,(H,9,10,11)
InChIKeyRPQCXDVPJOWGLP-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.98
Rot. Bonds7

About 1-methylsulfanyl-6-oxohexane-3-sulfonic acid

1-methylsulfanyl-6-oxohexane-3-sulfonic acid (PubChem CID 146762110) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methylsulfanyl-6-oxohexane-3-sulfonic acid.

Molecular Properties

Compound Name1-methylsulfanyl-6-oxohexane-3-sulfonic acid
PubChem CID146762110
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Name1-methylsulfanyl-6-oxohexane-3-sulfonic acid
SMILESCSCCC(CCC=O)S(=O)(=O)O
InChIInChI=1S/C7H14O4S2/c1-12-6-4-7(3-2-5-8)13(9,10)11/h5,7H,2-4,6H2,1H3,(H,9,10,11)
InChIKeyRPQCXDVPJOWGLP-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-6-oxohexane-3-sulfonic acid?
The IUPAC name of 1-methylsulfanyl-6-oxohexane-3-sulfonic acid (CID 146762110) is 1-methylsulfanyl-6-oxohexane-3-sulfonic acid.
What is the SMILES notation for 1-methylsulfanyl-6-oxohexane-3-sulfonic acid?
The canonical SMILES for 1-methylsulfanyl-6-oxohexane-3-sulfonic acid is CSCCC(CCC=O)S(=O)(=O)O.
What is the InChIKey of 1-methylsulfanyl-6-oxohexane-3-sulfonic acid?
The InChIKey is RPQCXDVPJOWGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S2/c1-12-6-4-7(3-2-5-8)13(9,10)11/h5,7H,2-4,6H2,1H3,(H,9,10,11).
What are the key properties of 1-methylsulfanyl-6-oxohexane-3-sulfonic acid?
1-methylsulfanyl-6-oxohexane-3-sulfonic acid has a molecular weight of 226.32 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-6-oxohexane-3-sulfonic acid is sourced from PubChem (CID 146762110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).