acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol

C9H20O6S2 — CID 57349830

IUPACacetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol
SMILESCC(=O)O.CC(=O)O.OCCSCSCCO
InChIInChI=1S/C5H12O2S2.2C2H4O2/c6-1-3-8-5-9-4-2-7;2*1-2(3)4/h6-7H,1-5H2;2*1H3,(H,3,4)
InChIKeyIMYXQUDZWJSRJR-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.58
Rot. Bonds6

About acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol

acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol (PubChem CID 57349830) has the molecular formula C9H20O6S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol.

Molecular Properties

Compound Nameacetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol
PubChem CID57349830
Molecular FormulaC9H20O6S2
Molecular Weight288.39 g/mol
Exact Mass288.07
IUPAC Nameacetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol
SMILESCC(=O)O.CC(=O)O.OCCSCSCCO
InChIInChI=1S/C5H12O2S2.2C2H4O2/c6-1-3-8-5-9-4-2-7;2*1-2(3)4/h6-7H,1-5H2;2*1H3,(H,3,4)
InChIKeyIMYXQUDZWJSRJR-UHFFFAOYSA-N
XLogP0.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol?
The IUPAC name of acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol (CID 57349830) is acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol.
What is the SMILES notation for acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol?
The canonical SMILES for acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol is CC(=O)O.CC(=O)O.OCCSCSCCO.
What is the InChIKey of acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol?
The InChIKey is IMYXQUDZWJSRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S2.2C2H4O2/c6-1-3-8-5-9-4-2-7;2*1-2(3)4/h6-7H,1-5H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol?
acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol has a molecular weight of 288.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol is sourced from PubChem (CID 57349830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).