2-methylsulfonylsulfanylethyl 2-propylpentanoate

C11H22O4S2 — CID 24759251

IUPAC2-methylsulfonylsulfanylethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSS(C)(=O)=O
InChIInChI=1S/C11H22O4S2/c1-4-6-10(7-5-2)11(12)15-8-9-16-17(3,13)14/h10H,4-9H2,1-3H3
InChIKeyZHKBCGORMGLCBI-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.44
Rot. Bonds9

About 2-methylsulfonylsulfanylethyl 2-propylpentanoate

2-methylsulfonylsulfanylethyl 2-propylpentanoate (PubChem CID 24759251) has the molecular formula C11H22O4S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethyl 2-propylpentanoate.

Molecular Properties

Compound Name2-methylsulfonylsulfanylethyl 2-propylpentanoate
PubChem CID24759251
Molecular FormulaC11H22O4S2
Molecular Weight282.43 g/mol
Exact Mass282.10
IUPAC Name2-methylsulfonylsulfanylethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSS(C)(=O)=O
InChIInChI=1S/C11H22O4S2/c1-4-6-10(7-5-2)11(12)15-8-9-16-17(3,13)14/h10H,4-9H2,1-3H3
InChIKeyZHKBCGORMGLCBI-UHFFFAOYSA-N
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

butanedioic acid, sulfo-, 4-(2-ethylhexyl) 1-methyl ester, sodium salt
CID 23674865
butanedioic acid, sulfo-, 1-(2-ethylhexyl) 4-methyl ester, sodium salt
CID 44152712
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, ammonium salt (1:1)
CID 106892
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675910
1-(2-Ethylhexoxy)-1-oxohexane-2-sulfonic acid
CID 106888
Ammonium 1-[(2-ethylhexyl)oxy]-1-oxohexane-2-sulfonate
CID 73556148
2-[2-(Methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate
CID 11654263
Sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
3-(2-Ethylhexoxy)-3-oxopropane-1-sulfonic acid
CID 18716856
Sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate
CID 20648049
2-Ethylhexyl 3-(trioxidanylsulfanyl)pentanoate
CID 20648050
(1-Acetylperoxysulfonyl-2-ethylhexyl) acetate
CID 21429730

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylethyl 2-propylpentanoate?
The IUPAC name of 2-methylsulfonylsulfanylethyl 2-propylpentanoate (CID 24759251) is 2-methylsulfonylsulfanylethyl 2-propylpentanoate.
What is the SMILES notation for 2-methylsulfonylsulfanylethyl 2-propylpentanoate?
The canonical SMILES for 2-methylsulfonylsulfanylethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCCSS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylsulfanylethyl 2-propylpentanoate?
The InChIKey is ZHKBCGORMGLCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S2/c1-4-6-10(7-5-2)11(12)15-8-9-16-17(3,13)14/h10H,4-9H2,1-3H3.
What are the key properties of 2-methylsulfonylsulfanylethyl 2-propylpentanoate?
2-methylsulfonylsulfanylethyl 2-propylpentanoate has a molecular weight of 282.43 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylethyl 2-propylpentanoate is sourced from PubChem (CID 24759251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).