2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid

C9H18O4S2 — CID 150193876

IUPAC2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid
SMILESCCS(=O)(=O)SCC(CC(C)C)C(=O)O
InChIInChI=1S/C9H18O4S2/c1-4-15(12,13)14-6-8(9(10)11)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyFOABMGFYSZBOCO-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.82
Rot. Bonds7

About 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid

2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid (PubChem CID 150193876) has the molecular formula C9H18O4S2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid
PubChem CID150193876
Molecular FormulaC9H18O4S2
Molecular Weight254.37 g/mol
Exact Mass254.06
IUPAC Name2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid
SMILESCCS(=O)(=O)SCC(CC(C)C)C(=O)O
InChIInChI=1S/C9H18O4S2/c1-4-15(12,13)14-6-8(9(10)11)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyFOABMGFYSZBOCO-UHFFFAOYSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
3-Fluoropropylsulfonyl 4-methylpentanoate
CID 174660150
5-(2,2-Dimethylpropoxysulfonyl)pentanoic acid
CID 17934315
5-Hydroxy-4-methyl-5-oxopentane-1-sulfinate
CID 21242233
2-(4-Methylpentoxysulfonyl)butanedioic acid
CID 23028486
Butane-2-sulfonic acid;2-methylbutanoic acid
CID 54114092
2-(Chlorosulfonylmethyl)-4-methylpentanoic acid
CID 57096895
4-Carboxyhexane-2-sulfonate
CID 57874121
2-Ethyl-4-sulfopentanoic acid
CID 57874122
4-Methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid
CID 58214354
3-(2-Methylhexylsulfonyl)-4-methylsulfonylbutanoic acid
CID 58214362
2-(Methylsulfonylmethyl)pentanoic acid
CID 59918538

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid?
The IUPAC name of 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid (CID 150193876) is 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid is CCS(=O)(=O)SCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid?
The InChIKey is FOABMGFYSZBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S2/c1-4-15(12,13)14-6-8(9(10)11)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid?
2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid has a molecular weight of 254.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid is sourced from PubChem (CID 150193876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).