2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate

C10H20O3S6 — CID 58670529

IUPAC2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate
SMILESCSCSCSCSCC(=O)OCSCCSCO
InChIInChI=1S/C10H20O3S6/c1-14-7-18-9-19-8-17-4-10(12)13-6-16-3-2-15-5-11/h11H,2-9H2,1H3
InChIKeyPQUBOZFNVVGSJN-UHFFFAOYSA-N
MW380.67 g/mol
LogP3.34
Rot. Bonds14

About 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate

2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate (PubChem CID 58670529) has the molecular formula C10H20O3S6 and a molecular weight of 380.67 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate
PubChem CID58670529
Molecular FormulaC10H20O3S6
Molecular Weight380.67 g/mol
Exact Mass379.97
IUPAC Name2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate
SMILESCSCSCSCSCC(=O)OCSCCSCO
InChIInChI=1S/C10H20O3S6/c1-14-7-18-9-19-8-17-4-10(12)13-6-16-3-2-15-5-11/h11H,2-9H2,1H3
InChIKeyPQUBOZFNVVGSJN-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The IUPAC name of 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate (CID 58670529) is 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate.
What is the SMILES notation for 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The canonical SMILES for 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate is CSCSCSCSCC(=O)OCSCCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The InChIKey is PQUBOZFNVVGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S6/c1-14-7-18-9-19-8-17-4-10(12)13-6-16-3-2-15-5-11/h11H,2-9H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate?
2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate has a molecular weight of 380.67 g/mol, XLogP of 3.34, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate is sourced from PubChem (CID 58670529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).