2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

C19H36O5S12 — CID 58670561

IUPAC2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCCCS(=O)CSCSCSCSCSC(=O)CSCSCSCSCC(=O)OCCSCSCO
InChIInChI=1S/C19H36O5S12/c1-2-5-36(23)17-34-15-32-13-31-14-33-16-35-19(22)7-27-11-30-12-29-10-26-6-18(21)24-3-4-25-9-28-8-20/h20H,2-17H2,1H3
InChIKeyDAFZOHSCXRCJEE-UHFFFAOYSA-N
MW729.30 g/mol
LogP6.85
Rot. Bonds28

About 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (PubChem CID 58670561) has the molecular formula C19H36O5S12 and a molecular weight of 729.30 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
PubChem CID58670561
Molecular FormulaC19H36O5S12
Molecular Weight729.30 g/mol
Exact Mass727.92
IUPAC Name2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCCCS(=O)CSCSCSCSCSC(=O)CSCSCSCSCC(=O)OCCSCSCO
InChIInChI=1S/C19H36O5S12/c1-2-5-36(23)17-34-15-32-13-31-14-33-16-35-19(22)7-27-11-30-12-29-10-26-6-18(21)24-3-4-25-9-28-8-20/h20H,2-17H2,1H3
InChIKeyDAFZOHSCXRCJEE-UHFFFAOYSA-N
XLogP6.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.30
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (CID 58670561) is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is CCCS(=O)CSCSCSCSCSC(=O)CSCSCSCSCC(=O)OCCSCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The InChIKey is DAFZOHSCXRCJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5S12/c1-2-5-36(23)17-34-15-32-13-31-14-33-16-35-19(22)7-27-11-30-12-29-10-26-6-18(21)24-3-4-25-9-28-8-20/h20H,2-17H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate has a molecular weight of 729.30 g/mol, XLogP of 6.85, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58670561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).