S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate

C22H40O6S10 — CID 58671339

IUPACS-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCCO)SCCCO
InChIInChI=1S/C22H40O6S10/c23-3-1-5-35-20(25)15-30-8-7-29-13-14-38(28)19-34-12-11-33-18-37-22(27)17-32-10-9-31-16-21(26)36-6-2-4-24/h23-24H,1-19H2
InChIKeySVWOYTQSUQIOBR-UHFFFAOYSA-N
MW721.23 g/mol
LogP4.59
Rot. Bonds28

About S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate

S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (PubChem CID 58671339) has the molecular formula C22H40O6S10 and a molecular weight of 721.23 g/mol. Its IUPAC name is S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
PubChem CID58671339
Molecular FormulaC22H40O6S10
Molecular Weight721.23 g/mol
Exact Mass720.00
IUPAC NameS-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCCO)SCCCO
InChIInChI=1S/C22H40O6S10/c23-3-1-5-35-20(25)15-30-8-7-29-13-14-38(28)19-34-12-11-33-18-37-22(27)17-32-10-9-31-16-21(26)36-6-2-4-24/h23-24H,1-19H2
InChIKeySVWOYTQSUQIOBR-UHFFFAOYSA-N
XLogP4.59
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 54.59
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-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The IUPAC name of S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (CID 58671339) is S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The canonical SMILES for S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is O=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCCO)SCCCO.
What is the InChIKey of S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The InChIKey is SVWOYTQSUQIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6S10/c23-3-1-5-35-20(25)15-30-8-7-29-13-14-38(28)19-34-12-11-33-18-37-22(27)17-32-10-9-31-16-21(26)36-6-2-4-24/h23-24H,1-19H2.
What are the key properties of S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate has a molecular weight of 721.23 g/mol, XLogP of 4.59, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58671339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).