S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate

C28H54O6S13 — CID 59488235

IUPACS-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESO=C(CCSCSCSCCCS(=O)CCSCSCSCCSC(=O)CCSCSCSCCCS(=O)CCCO)SCCCO
InChIInChI=1S/C28H54O6S13/c29-7-1-11-44-27(31)5-12-37-23-42-22-36-10-4-19-47(34)20-16-40-26-43-25-39-14-15-45-28(32)6-13-38-24-41-21-35-9-3-18-46(33)17-2-8-30/h29-30H,1-26H2
InChIKeyQGAHVQKJTZAJAT-UHFFFAOYSA-N
MW903.60 g/mol
LogP7.67
Rot. Bonds38

About S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate

S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (PubChem CID 59488235) has the molecular formula C28H54O6S13 and a molecular weight of 903.60 g/mol. Its IUPAC name is S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
PubChem CID59488235
Molecular FormulaC28H54O6S13
Molecular Weight903.60 g/mol
Exact Mass902.03
IUPAC NameS-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESO=C(CCSCSCSCCCS(=O)CCSCSCSCCSC(=O)CCSCSCSCCCS(=O)CCCO)SCCCO
InChIInChI=1S/C28H54O6S13/c29-7-1-11-44-27(31)5-12-37-23-42-22-36-10-4-19-47(34)20-16-40-26-43-25-39-14-15-45-28(32)6-13-38-24-41-21-35-9-3-18-46(33)17-2-8-30/h29-30H,1-26H2
InChIKeyQGAHVQKJTZAJAT-UHFFFAOYSA-N
XLogP7.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.60
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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'}

Analyze S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate with MolForge

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Related Compounds

S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
CID 59488123
3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate
CID 59488333
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) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
CID 58670781
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate
CID 59488488
S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670687
S-[2-[2-[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670625
S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58671339
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58671322
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670889
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
CID 59488197

Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The IUPAC name of S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (CID 59488235) is S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.
What is the SMILES notation for S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The canonical SMILES for S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is O=C(CCSCSCSCCCS(=O)CCSCSCSCCSC(=O)CCSCSCSCCCS(=O)CCCO)SCCCO.
What is the InChIKey of S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The InChIKey is QGAHVQKJTZAJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O6S13/c29-7-1-11-44-27(31)5-12-37-23-42-22-36-10-4-19-47(34)20-16-40-26-43-25-39-14-15-45-28(32)6-13-38-24-41-21-35-9-3-18-46(33)17-2-8-30/h29-30H,1-26H2.
What are the key properties of S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 903.60 g/mol, XLogP of 7.67, 38 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 59488235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).