S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C13H26O3S8 — CID 58670734

IUPACS-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSC(=O)CSCSCSCSCCS(=O)CCSCCO
InChIInChI=1S/C13H26O3S8/c1-17-9-23-13(15)8-20-11-22-12-21-10-19-5-7-24(16)6-4-18-3-2-14/h14H,2-12H2,1H3
InChIKeyYMSVHXVJPOVPEO-UHFFFAOYSA-N
MW486.88 g/mol
LogP3.85
Rot. Bonds18

About S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670734) has the molecular formula C13H26O3S8 and a molecular weight of 486.88 g/mol. Its IUPAC name is S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670734
Molecular FormulaC13H26O3S8
Molecular Weight486.88 g/mol
Exact Mass485.96
IUPAC NameS-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSC(=O)CSCSCSCSCCS(=O)CCSCCO
InChIInChI=1S/C13H26O3S8/c1-17-9-23-13(15)8-20-11-22-12-21-10-19-5-7-24(16)6-4-18-3-2-14/h14H,2-12H2,1H3
InChIKeyYMSVHXVJPOVPEO-UHFFFAOYSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-[2-[2-[2-[2-(2-Hydroxyethylsulfanyl)ethylsulfanyl]ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanol
CID 20341038
S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670502
S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670516
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670528
S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670530
S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate
CID 58670555
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670556
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670565
S-(2-hydroxyethylsulfanylmethyl) 2-[2-[2-[2-[[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfinyl)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670606
2-Hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 58670614
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670618
S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670620

Frequently Asked Questions

What is the IUPAC name of S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 58670734) is S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is CSCSC(=O)CSCSCSCSCCS(=O)CCSCCO.
What is the InChIKey of S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is YMSVHXVJPOVPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S8/c1-17-9-23-13(15)8-20-11-22-12-21-10-19-5-7-24(16)6-4-18-3-2-14/h14H,2-12H2,1H3.
What are the key properties of S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 486.88 g/mol, XLogP of 3.85, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfanylmethyl) 2-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).