2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate

C13H26O4S5 — CID 58670576

IUPAC2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCCS(=O)CCCSCSCSCCC(=O)OCSCCO
InChIInChI=1S/C13H26O4S5/c1-2-22(16)9-3-6-19-11-21-12-20-7-4-13(15)17-10-18-8-5-14/h14H,2-12H2,1H3
InChIKeyRVLLLJIHXZUGAL-UHFFFAOYSA-N
MW406.68 g/mol
LogP2.88
Rot. Bonds16

About 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate

2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate (PubChem CID 58670576) has the molecular formula C13H26O4S5 and a molecular weight of 406.68 g/mol. Its IUPAC name is 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate.

Molecular Properties

Compound Name2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate
PubChem CID58670576
Molecular FormulaC13H26O4S5
Molecular Weight406.68 g/mol
Exact Mass406.04
IUPAC Name2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCCS(=O)CCCSCSCSCCC(=O)OCSCCO
InChIInChI=1S/C13H26O4S5/c1-2-22(16)9-3-6-19-11-21-12-20-7-4-13(15)17-10-18-8-5-14/h14H,2-12H2,1H3
InChIKeyRVLLLJIHXZUGAL-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.68
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The IUPAC name of 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate (CID 58670576) is 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate.
What is the SMILES notation for 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The canonical SMILES for 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate is CCS(=O)CCCSCSCSCCC(=O)OCSCCO.
What is the InChIKey of 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The InChIKey is RVLLLJIHXZUGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S5/c1-2-22(16)9-3-6-19-11-21-12-20-7-4-13(15)17-10-18-8-5-14/h14H,2-12H2,1H3.
What are the key properties of 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate has a molecular weight of 406.68 g/mol, XLogP of 2.88, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanylmethyl 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanoate is sourced from PubChem (CID 58670576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).