bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride

C8H19ClO3S2 — CID 3031835

IUPACbis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride
SMILESOCCSCC[S+](CCO)CCO.[Cl-]
InChIInChI=1S/C8H19O3S2.ClH/c9-1-4-12-5-8-13(6-2-10)7-3-11;/h9-11H,1-8H2;1H/q+1;/p-1
InChIKeyWYJZJYWOILWYBQ-UHFFFAOYSA-M
MW262.82 g/mol
LogP-3.68
Rot. Bonds9

About bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride

bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride (PubChem CID 3031835) has the molecular formula C8H19ClO3S2 and a molecular weight of 262.82 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride
PubChem CID3031835
Molecular FormulaC8H19ClO3S2
Molecular Weight262.82 g/mol
Exact Mass262.05
IUPAC Namebis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride
SMILESOCCSCC[S+](CCO)CCO.[Cl-]
InChIInChI=1S/C8H19O3S2.ClH/c9-1-4-12-5-8-13(6-2-10)7-3-11;/h9-11H,1-8H2;1H/q+1;/p-1
InChIKeyWYJZJYWOILWYBQ-UHFFFAOYSA-M
XLogP-3.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.82
LogP ≤ 5-3.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride (CID 3031835) is bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride is OCCSCC[S+](CCO)CCO.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride?
The InChIKey is WYJZJYWOILWYBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19O3S2.ClH/c9-1-4-12-5-8-13(6-2-10)7-3-11;/h9-11H,1-8H2;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride?
bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride has a molecular weight of 262.82 g/mol, XLogP of -3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-(2-hydroxyethylsulfanyl)ethyl]sulfanium chloride is sourced from PubChem (CID 3031835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).