S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

C19H36O6S10 — CID 58671200

IUPACS-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCS(=O)CCCO)SCCCO
InChIInChI=1S/C19H36O6S10/c20-3-1-5-32-18(22)11-28-14-27-7-10-35(25)17-31-15-30-16-33-19(23)12-29-13-26-6-9-34(24)8-2-4-21/h20-21H,1-17H2
InChIKeyGLAGDDOHNDSNCM-UHFFFAOYSA-N
MW681.16 g/mol
LogP3.95
Rot. Bonds26

About S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58671200) has the molecular formula C19H36O6S10 and a molecular weight of 681.16 g/mol. Its IUPAC name is S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58671200
Molecular FormulaC19H36O6S10
Molecular Weight681.16 g/mol
Exact Mass679.97
IUPAC NameS-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCS(=O)CCCO)SCCCO
InChIInChI=1S/C19H36O6S10/c20-3-1-5-32-18(22)11-28-14-27-7-10-35(25)17-31-15-30-16-33-19(23)12-29-13-26-6-9-34(24)8-2-4-21/h20-21H,1-17H2
InChIKeyGLAGDDOHNDSNCM-UHFFFAOYSA-N
XLogP3.95
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 53.95
H-Bond Donors ≤ 52
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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Related Compounds

S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670520
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670889
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58671322
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-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
CID 58671042
S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488459
3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488444
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate
CID 59488115
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 59488184
S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 59488235
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488273

Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (CID 58671200) is S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCS(=O)CCCO)SCCCO.
What is the InChIKey of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is GLAGDDOHNDSNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6S10/c20-3-1-5-32-18(22)11-28-14-27-7-10-35(25)17-31-15-30-16-33-19(23)12-29-13-26-6-9-34(24)8-2-4-21/h20-21H,1-17H2.
What are the key properties of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 681.16 g/mol, XLogP of 3.95, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58671200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).