hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate

C17H32O8S10 — CID 58670607

IUPAChydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCOOCSCO)OCSCO
InChIInChI=1S/C17H32O8S10/c18-7-30-9-23-16(20)5-28-12-27-3-4-35(22)15-33-13-32-14-34-17(21)6-29-11-26-2-1-24-25-10-31-8-19/h18-19H,1-15H2
InChIKeyPEJHQWAOKMVUTP-UHFFFAOYSA-N
MW685.10 g/mol
LogP3.95
Rot. Bonds27

About hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate

hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate (PubChem CID 58670607) has the molecular formula C17H32O8S10 and a molecular weight of 685.10 g/mol. Its IUPAC name is hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate
PubChem CID58670607
Molecular FormulaC17H32O8S10
Molecular Weight685.10 g/mol
Exact Mass683.93
IUPAC Namehydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCOOCSCO)OCSCO
InChIInChI=1S/C17H32O8S10/c18-7-30-9-23-16(20)5-28-12-27-3-4-35(22)15-33-13-32-14-34-17(21)6-29-11-26-2-1-24-25-10-31-8-19/h18-19H,1-15H2
InChIKeyPEJHQWAOKMVUTP-UHFFFAOYSA-N
XLogP3.95
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 53.95
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate (CID 58670607) is hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate is O=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCOOCSCO)OCSCO.
What is the InChIKey of hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
The InChIKey is PEJHQWAOKMVUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O8S10/c18-7-30-9-23-16(20)5-28-12-27-3-4-35(22)15-33-13-32-14-34-17(21)6-29-11-26-2-1-24-25-10-31-8-19/h18-19H,1-15H2.
What are the key properties of hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate has a molecular weight of 685.10 g/mol, XLogP of 3.95, 27 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58670607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).