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

C22H40O6S10 — CID 58671339

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 Name: S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
• PubChem CID: 58671339
• Molecular Formula: C22H40O6S10
• Molecular Weight: 721.23 g/mol
• Exact Mass: 720.00
• IUPAC Name: S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
• SMILES: O=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCCO)SCCCO
• InChI: 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
• InChIKey: SVWOYTQSUQIOBR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.23
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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'}

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).