S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate

C20H36O6S11 — CID 59488488

IUPACS-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate
SMILESO=C(CCSCCCS(=O)CSCSC(=O)CCSCCC(=O)SCSCSCO)SCSCSCO
InChIInChI=1S/C20H36O6S11/c21-10-29-12-31-14-34-18(23)2-6-27-5-1-9-37(26)17-33-16-36-20(25)4-8-28-7-3-19(24)35-15-32-13-30-11-22/h21-22H,1-17H2
InChIKeyQIBZHMMQEINXPQ-UHFFFAOYSA-N
MW725.24 g/mol
LogP5.85
Rot. Bonds27

About S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate (PubChem CID 59488488) has the molecular formula C20H36O6S11 and a molecular weight of 725.24 g/mol. Its IUPAC name is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate
PubChem CID59488488
Molecular FormulaC20H36O6S11
Molecular Weight725.24 g/mol
Exact Mass723.94
IUPAC NameS-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate
SMILESO=C(CCSCCCS(=O)CSCSC(=O)CCSCCC(=O)SCSCSCO)SCSCSCO
InChIInChI=1S/C20H36O6S11/c21-10-29-12-31-14-34-18(23)2-6-27-5-1-9-37(26)17-33-16-36-20(25)4-8-28-7-3-19(24)35-15-32-13-30-11-22/h21-22H,1-17H2
InChIKeyQIBZHMMQEINXPQ-UHFFFAOYSA-N
XLogP5.85
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.24
LogP ≤ 55.85
H-Bond Donors ≤ 52
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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Related Compounds

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
CID 58670781
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
CID 59488123
S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
CID 58671042
S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 59488235
S-[2-[2-[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670625
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 59488184
S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488459
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670520
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58671200
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488273
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
CID 59488197
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate
CID 59488115

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate?
The IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate (CID 59488488) is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate.
What is the SMILES notation for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate?
The canonical SMILES for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate is O=C(CCSCCCS(=O)CSCSC(=O)CCSCCC(=O)SCSCSCO)SCSCSCO.
What is the InChIKey of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate?
The InChIKey is QIBZHMMQEINXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6S11/c21-10-29-12-31-14-34-18(23)2-6-27-5-1-9-37(26)17-33-16-36-20(25)4-8-28-7-3-19(24)35-15-32-13-30-11-22/h21-22H,1-17H2.
What are the key properties of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate?
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate has a molecular weight of 725.24 g/mol, XLogP of 5.85, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate is sourced from PubChem (CID 59488488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).