S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate

C10H20O2S7 — CID 58670555

IUPACS-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate
SMILESCSCSCSCSCC(=O)SCSCSCCO
InChIInChI=1S/C10H20O2S7/c1-13-5-16-8-17-7-15-4-10(12)19-9-18-6-14-3-2-11/h11H,2-9H2,1H3
InChIKeyORXUFNPOOOMGDX-UHFFFAOYSA-N
MW396.74 g/mol
LogP4.05
Rot. Bonds14

About S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate

S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate (PubChem CID 58670555) has the molecular formula C10H20O2S7 and a molecular weight of 396.74 g/mol. Its IUPAC name is S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate
PubChem CID58670555
Molecular FormulaC10H20O2S7
Molecular Weight396.74 g/mol
Exact Mass395.95
IUPAC NameS-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate
SMILESCSCSCSCSCC(=O)SCSCSCCO
InChIInChI=1S/C10H20O2S7/c1-13-5-16-8-17-7-15-4-10(12)19-9-18-6-14-3-2-11/h11H,2-9H2,1H3
InChIKeyORXUFNPOOOMGDX-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 54.05
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate?
The IUPAC name of S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate (CID 58670555) is S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate.
What is the SMILES notation for S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate?
The canonical SMILES for S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate is CSCSCSCSCC(=O)SCSCSCCO.
What is the InChIKey of S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate?
The InChIKey is ORXUFNPOOOMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S7/c1-13-5-16-8-17-7-15-4-10(12)19-9-18-6-14-3-2-11/h11H,2-9H2,1H3.
What are the key properties of S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate?
S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate has a molecular weight of 396.74 g/mol, XLogP of 4.05, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate is sourced from PubChem (CID 58670555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).