2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate

C8H16O3S4 — CID 58670549

IUPAC2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
SMILESCSCSCSCC(=O)OCCSCO
InChIInChI=1S/C8H16O3S4/c1-12-6-15-7-14-4-8(10)11-2-3-13-5-9/h9H,2-7H2,1H3
InChIKeyQRUHFJSIAGTBFN-UHFFFAOYSA-N
MW288.48 g/mol
LogP1.96
Rot. Bonds10

About 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate

2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate (PubChem CID 58670549) has the molecular formula C8H16O3S4 and a molecular weight of 288.48 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
PubChem CID58670549
Molecular FormulaC8H16O3S4
Molecular Weight288.48 g/mol
Exact Mass288.00
IUPAC Name2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
SMILESCSCSCSCC(=O)OCCSCO
InChIInChI=1S/C8H16O3S4/c1-12-6-15-7-14-4-8(10)11-2-3-13-5-9/h9H,2-7H2,1H3
InChIKeyQRUHFJSIAGTBFN-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The IUPAC name of 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate (CID 58670549) is 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate.
What is the SMILES notation for 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The canonical SMILES for 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate is CSCSCSCC(=O)OCCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The InChIKey is QRUHFJSIAGTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S4/c1-12-6-15-7-14-4-8(10)11-2-3-13-5-9/h9H,2-7H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate has a molecular weight of 288.48 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate is sourced from PubChem (CID 58670549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).