S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C15H30O3S12 — CID 59488459

IUPACS-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSCSCSCSC(=O)CSCSCSCSCCS(=O)CSCSCO
InChIInChI=1S/C15H30O3S12/c1-19-6-23-10-26-12-27-13-29-15(17)4-21-8-25-11-24-7-20-2-3-30(18)14-28-9-22-5-16/h16H,2-14H2,1H3
InChIKeyFEACXEMPHZBKMI-UHFFFAOYSA-N
MW643.21 g/mol
LogP6.52
Rot. Bonds24

About S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 59488459) has the molecular formula C15H30O3S12 and a molecular weight of 643.21 g/mol. Its IUPAC name is S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID59488459
Molecular FormulaC15H30O3S12
Molecular Weight643.21 g/mol
Exact Mass641.88
IUPAC NameS-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSCSCSCSC(=O)CSCSCSCSCCS(=O)CSCSCO
InChIInChI=1S/C15H30O3S12/c1-19-6-23-10-26-12-27-13-29-15(17)4-21-8-25-11-24-7-20-2-3-30(18)14-28-9-22-5-16/h16H,2-14H2,1H3
InChIKeyFEACXEMPHZBKMI-UHFFFAOYSA-N
XLogP6.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 59488459) is S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is CSCSCSCSCSC(=O)CSCSCSCSCCS(=O)CSCSCO.
What is the InChIKey of S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is FEACXEMPHZBKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S12/c1-19-6-23-10-26-12-27-13-29-15(17)4-21-8-25-11-24-7-20-2-3-30(18)14-28-9-22-5-16/h16H,2-14H2,1H3.
What are the key properties of S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 643.21 g/mol, XLogP of 6.52, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 59488459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).