S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

C19H34O6S10 — CID 58670602

IUPACS-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCC(=O)SCCCO)SCCCO
InChIInChI=1S/C19H34O6S10/c20-3-1-5-32-17(22)9-27-12-26-7-8-35(25)16-31-14-30-15-34-19(24)11-29-13-28-10-18(23)33-6-2-4-21/h20-21H,1-16H2
InChIKeyVBNYCUWMRYTFPP-UHFFFAOYSA-N
MW679.14 g/mol
LogP4.47
Rot. Bonds25

About S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670602) has the molecular formula C19H34O6S10 and a molecular weight of 679.14 g/mol. Its IUPAC name is S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670602
Molecular FormulaC19H34O6S10
Molecular Weight679.14 g/mol
Exact Mass677.96
IUPAC NameS-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCC(=O)SCCCO)SCCCO
InChIInChI=1S/C19H34O6S10/c20-3-1-5-32-17(22)9-27-12-26-7-8-35(25)16-31-14-30-15-34-19(24)11-29-13-28-10-18(23)33-6-2-4-21/h20-21H,1-16H2
InChIKeyVBNYCUWMRYTFPP-UHFFFAOYSA-N
XLogP4.47
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.14
LogP ≤ 54.47
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'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (CID 58670602) is S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCC(=O)SCCCO)SCCCO.
What is the InChIKey of S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is VBNYCUWMRYTFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6S10/c20-3-1-5-32-17(22)9-27-12-26-7-8-35(25)16-31-14-30-15-34-19(24)11-29-13-28-10-18(23)33-6-2-4-21/h20-21H,1-16H2.
What are the key properties of S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
S-(3-hydroxypropyl) 2-[2-[[2-[[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 679.14 g/mol, XLogP of 4.47, 25 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-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).