S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C22H42O6S13 — CID 58670520

IUPACS-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CCCO)SCCCO
InChIInChI=1S/C22H42O6S13/c23-3-1-5-38-21(25)11-31-15-34-14-30-7-10-41(28)20-37-18-35-17-36-19-39-22(26)12-32-16-33-13-29-6-9-40(27)8-2-4-24/h23-24H,1-20H2
InChIKeyRGPRCDWCVKGGMJ-UHFFFAOYSA-N
MW819.44 g/mol
LogP6.03
Rot. Bonds32

About S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670520) has the molecular formula C22H42O6S13 and a molecular weight of 819.44 g/mol. Its IUPAC name is S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670520
Molecular FormulaC22H42O6S13
Molecular Weight819.44 g/mol
Exact Mass817.94
IUPAC NameS-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CCCO)SCCCO
InChIInChI=1S/C22H42O6S13/c23-3-1-5-38-21(25)11-31-15-34-14-30-7-10-41(28)20-37-18-35-17-36-19-39-22(26)12-32-16-33-13-29-6-9-40(27)8-2-4-24/h23-24H,1-20H2
InChIKeyRGPRCDWCVKGGMJ-UHFFFAOYSA-N
XLogP6.03
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.44
LogP ≤ 56.03
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'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 58670520) is S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CCCO)SCCCO.
What is the InChIKey of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is RGPRCDWCVKGGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6S13/c23-3-1-5-38-21(25)11-31-15-34-14-30-7-10-41(28)20-37-18-35-17-36-19-39-22(26)12-32-16-33-13-29-6-9-40(27)8-2-4-24/h23-24H,1-20H2.
What are the key properties of S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 819.44 g/mol, XLogP of 6.03, 32 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).