hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate

C13H26O4S6 — CID 58670577

IUPAChydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCCS(=O)CCCSCSCSCCC(=O)OCSCSCO
InChIInChI=1S/C13H26O4S6/c1-2-23(16)7-3-5-18-10-22-11-19-6-4-13(15)17-9-21-12-20-8-14/h14H,2-12H2,1H3
InChIKeyUENMUJHXCMWXMK-UHFFFAOYSA-N
MW438.75 g/mol
LogP3.52
Rot. Bonds17

About hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate

hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate (PubChem CID 58670577) has the molecular formula C13H26O4S6 and a molecular weight of 438.75 g/mol. Its IUPAC name is hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate
PubChem CID58670577
Molecular FormulaC13H26O4S6
Molecular Weight438.75 g/mol
Exact Mass438.02
IUPAC Namehydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCCS(=O)CCCSCSCSCCC(=O)OCSCSCO
InChIInChI=1S/C13H26O4S6/c1-2-23(16)7-3-5-18-10-22-11-19-6-4-13(15)17-9-21-12-20-8-14/h14H,2-12H2,1H3
InChIKeyUENMUJHXCMWXMK-UHFFFAOYSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate (CID 58670577) is hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate.
What is the SMILES notation for hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The canonical SMILES for hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate is CCS(=O)CCCSCSCSCCC(=O)OCSCSCO.
What is the InChIKey of hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The InChIKey is UENMUJHXCMWXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S6/c1-2-23(16)7-3-5-18-10-22-11-19-6-4-13(15)17-9-21-12-20-8-14/h14H,2-12H2,1H3.
What are the key properties of hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate has a molecular weight of 438.75 g/mol, XLogP of 3.52, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate is sourced from PubChem (CID 58670577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).