2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate

C6H13O3S2Y- — CID 58607982

IUPAC2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate
SMILESO.[CH2-]SSCCOC(=O)CC.[Y]
InChIInChI=1S/C6H11O2S2.H2O.Y/c1-3-6(7)8-4-5-10-9-2;;/h2-5H2,1H3;1H2;/q-1;;
InChIKeyVFMKNYXSYJIHPN-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.29
Rot. Bonds5

About 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate

2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate (PubChem CID 58607982) has the molecular formula C6H13O3S2Y- and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate.

Molecular Properties

Compound Name2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate
PubChem CID58607982
Molecular FormulaC6H13O3S2Y-
Molecular Weight286.21 g/mol
Exact Mass285.94
IUPAC Name2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate
SMILESO.[CH2-]SSCCOC(=O)CC.[Y]
InChIInChI=1S/C6H11O2S2.H2O.Y/c1-3-6(7)8-4-5-10-9-2;;/h2-5H2,1H3;1H2;/q-1;;
InChIKeyVFMKNYXSYJIHPN-UHFFFAOYSA-N
XLogP1.29
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968
2-hydroxyethyl propanoate;propanoic acid
CID 175568032
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
14-propanoyloxytetradecyl propanoate
CID 100931915
2-aminoethyl propanoate;zinc
CID 175266115
2-tellanylethyl propanoate
CID 174440561
2-[acetyl(2-propanoyloxyethyl)amino]ethyl propanoate;yttrium
CID 169015750
propanoyl (113C)propanoate
CID 91179573
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
CID 159660761
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
ethyl propanoate;tin(2+);dichloride
CID 171374953
(3-amino-3-oxopropyl) propanoate
CID 54518941

Frequently Asked Questions

What is the IUPAC name of 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate?
The IUPAC name of 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate (CID 58607982) is 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate.
What is the SMILES notation for 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate?
The canonical SMILES for 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate is O.[CH2-]SSCCOC(=O)CC.[Y].
What is the InChIKey of 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate?
The InChIKey is VFMKNYXSYJIHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2S2.H2O.Y/c1-3-6(7)8-4-5-10-9-2;;/h2-5H2,1H3;1H2;/q-1;;.
What are the key properties of 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate?
2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate has a molecular weight of 286.21 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate is sourced from PubChem (CID 58607982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).