2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid

C7H16O6S2 — CID 20749573

IUPAC2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid
SMILESO=S(O)CCOCCCOCCSOO
InChIInChI=1S/C7H16O6S2/c8-13-14-6-4-11-2-1-3-12-5-7-15(9)10/h8H,1-7H2,(H,9,10)
InChIKeyJUTCTPJGJVNGCV-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.77
Rot. Bonds11

About 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid

2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid (PubChem CID 20749573) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid.

Molecular Properties

Compound Name2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid
PubChem CID20749573
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid
SMILESO=S(O)CCOCCCOCCSOO
InChIInChI=1S/C7H16O6S2/c8-13-14-6-4-11-2-1-3-12-5-7-15(9)10/h8H,1-7H2,(H,9,10)
InChIKeyJUTCTPJGJVNGCV-UHFFFAOYSA-N
XLogP0.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylsulfanylethoxy)ethanesulfinic acid
CID 140919024
2-[2-(methylamino)ethoxy]ethanesulfinic acid
CID 134379134
ethane-1,2-disulfinic acid
CID 15180980
CID 6330830
CID 6330830
3-prop-2-enoyloxypropane-1-sulfinic acid
CID 22076177
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
1-(3-methoxypropoxy)-3-(sulfinoamino)propane
CID 23002745
2-(2-butoxyethylsulfinyl)acetic acid
CID 61483654
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
2-[2-[2-[2-(2-hydroxyethoxy)ethylsulfanyloxy]ethoxy]ethoxy]ethanol
CID 87997733
4-sulfanylbutane-1-sulfinic acid
CID 12725657
2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid?
The IUPAC name of 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid (CID 20749573) is 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid.
What is the SMILES notation for 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid?
The canonical SMILES for 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid is O=S(O)CCOCCCOCCSOO.
What is the InChIKey of 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid?
The InChIKey is JUTCTPJGJVNGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2/c8-13-14-6-4-11-2-1-3-12-5-7-15(9)10/h8H,1-7H2,(H,9,10).
What are the key properties of 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid?
2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid has a molecular weight of 260.33 g/mol, XLogP of 0.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroperoxysulfanylethoxy)propoxy]ethanesulfinic acid is sourced from PubChem (CID 20749573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).