S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate

C14H26O6S9 — CID 58670620

IUPACS-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCS(=O)CSCSC(=O)CSCCS(=O)CSCO)SCSCO
InChIInChI=1S/C14H26O6S9/c15-7-23-9-26-13(17)5-22-2-4-29(20)12-25-10-27-14(18)6-21-1-3-28(19)11-24-8-16/h15-16H,1-12H2
InChIKeyKMOJJTJMKCGRLG-UHFFFAOYSA-N
MW578.96 g/mol
LogP2.40
Rot. Bonds20

About S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate

S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate (PubChem CID 58670620) has the molecular formula C14H26O6S9 and a molecular weight of 578.96 g/mol. Its IUPAC name is S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
PubChem CID58670620
Molecular FormulaC14H26O6S9
Molecular Weight578.96 g/mol
Exact Mass577.92
IUPAC NameS-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCS(=O)CSCSC(=O)CSCCS(=O)CSCO)SCSCO
InChIInChI=1S/C14H26O6S9/c15-7-23-9-26-13(17)5-22-2-4-29(20)12-25-10-27-14(18)6-21-1-3-28(19)11-24-8-16/h15-16H,1-12H2
InChIKeyKMOJJTJMKCGRLG-UHFFFAOYSA-N
XLogP2.40
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670502
S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670516
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670520
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670528
S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670530
S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670532
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
CID 58670538
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670556
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670565
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate
CID 58670573
S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate
CID 58670574
S-[2-[2-[3-[[3-(2-hydroxyethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(2-hydroxyethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate
CID 58670596

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
The IUPAC name of S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate (CID 58670620) is S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
The canonical SMILES for S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate is O=C(CSCCS(=O)CSCSC(=O)CSCCS(=O)CSCO)SCSCO.
What is the InChIKey of S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
The InChIKey is KMOJJTJMKCGRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6S9/c15-7-23-9-26-13(17)5-22-2-4-29(20)12-25-10-27-14(18)6-21-1-3-28(19)11-24-8-16/h15-16H,1-12H2.
What are the key properties of S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate has a molecular weight of 578.96 g/mol, XLogP of 2.40, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).