S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate

C22H38O6S9 — CID 59488197

IUPACS-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
SMILESO=C(CCSCCC(=O)SCCSCCSC(=O)CCSCCC(=O)SCCSCO)SCCSCO
InChIInChI=1S/C22H38O6S9/c23-17-32-11-15-36-21(27)3-7-29-5-1-19(25)34-13-9-31-10-14-35-20(26)2-6-30-8-4-22(28)37-16-12-33-18-24/h23-24H,1-18H2
InChIKeyCDEHHEBGJUHBKA-UHFFFAOYSA-N
MW687.14 g/mol
LogP5.15
Rot. Bonds26

About S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate

S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate (PubChem CID 59488197) has the molecular formula C22H38O6S9 and a molecular weight of 687.14 g/mol. Its IUPAC name is S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
PubChem CID59488197
Molecular FormulaC22H38O6S9
Molecular Weight687.14 g/mol
Exact Mass686.02
IUPAC NameS-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
SMILESO=C(CCSCCC(=O)SCCSCCSC(=O)CCSCCC(=O)SCCSCO)SCCSCO
InChIInChI=1S/C22H38O6S9/c23-17-32-11-15-36-21(27)3-7-29-5-1-19(25)34-13-9-31-10-14-35-20(26)2-6-30-8-4-22(28)37-16-12-33-18-24/h23-24H,1-18H2
InChIKeyCDEHHEBGJUHBKA-UHFFFAOYSA-N
XLogP5.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.14
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate 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
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
CID 170271417
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylpropanoylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanyl]propanethioate
CID 59488488
S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 58670968
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 59488235
1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
CID 57196981
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
CID 58670781
3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate
CID 59488333
[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium
CID 91195049

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate?
The IUPAC name of S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate (CID 59488197) is S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate.
What is the SMILES notation for S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate?
The canonical SMILES for S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate is O=C(CCSCCC(=O)SCCSCCSC(=O)CCSCCC(=O)SCCSCO)SCCSCO.
What is the InChIKey of S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate?
The InChIKey is CDEHHEBGJUHBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6S9/c23-17-32-11-15-36-21(27)3-7-29-5-1-19(25)34-13-9-31-10-14-35-20(26)2-6-30-8-4-22(28)37-16-12-33-18-24/h23-24H,1-18H2.
What are the key properties of S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate?
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate has a molecular weight of 687.14 g/mol, XLogP of 5.15, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate is sourced from PubChem (CID 59488197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).