3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid

C9H20O5S2 — CID 170004508

IUPAC3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid
SMILESCCC(CCS(=O)O)C(COC)CS(=O)O
InChIInChI=1S/C9H20O5S2/c1-3-8(4-5-15(10)11)9(6-14-2)7-16(12)13/h8-9H,3-7H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyMLGZZLTVBYAAQX-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.11
Rot. Bonds9

About 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid

3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid (PubChem CID 170004508) has the molecular formula C9H20O5S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid.

Molecular Properties

Compound Name3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid
PubChem CID170004508
Molecular FormulaC9H20O5S2
Molecular Weight272.39 g/mol
Exact Mass272.08
IUPAC Name3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid
SMILESCCC(CCS(=O)O)C(COC)CS(=O)O
InChIInChI=1S/C9H20O5S2/c1-3-8(4-5-15(10)11)9(6-14-2)7-16(12)13/h8-9H,3-7H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyMLGZZLTVBYAAQX-UHFFFAOYSA-N
XLogP1.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid?
The IUPAC name of 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid (CID 170004508) is 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid.
What is the SMILES notation for 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid?
The canonical SMILES for 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid is CCC(CCS(=O)O)C(COC)CS(=O)O.
What is the InChIKey of 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid?
The InChIKey is MLGZZLTVBYAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S2/c1-3-8(4-5-15(10)11)9(6-14-2)7-16(12)13/h8-9H,3-7H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid?
3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid has a molecular weight of 272.39 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(methoxymethyl)pentane-1,5-disulfinic acid is sourced from PubChem (CID 170004508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).