S-(2-hydroxyethyl) propanethioate;yttrium

C5H9O2SY- — CID 58831429

IUPACS-(2-hydroxyethyl) propanethioate;yttrium
SMILESCCC(=O)SC[CH-]O.[Y]
InChIInChI=1S/C5H9O2S.Y/c1-2-5(7)8-4-3-6;/h3,6H,2,4H2,1H3;/q-1;
InChIKeyQRDFUQQVQQASJC-UHFFFAOYSA-N
MW222.10 g/mol
LogP1.19
Rot. Bonds3

About S-(2-hydroxyethyl) propanethioate;yttrium

S-(2-hydroxyethyl) propanethioate;yttrium (PubChem CID 58831429) has the molecular formula C5H9O2SY- and a molecular weight of 222.10 g/mol. Its IUPAC name is S-(2-hydroxyethyl) propanethioate;yttrium.

Molecular Properties

Compound NameS-(2-hydroxyethyl) propanethioate;yttrium
PubChem CID58831429
Molecular FormulaC5H9O2SY-
Molecular Weight222.10 g/mol
Exact Mass221.94
IUPAC NameS-(2-hydroxyethyl) propanethioate;yttrium
SMILESCCC(=O)SC[CH-]O.[Y]
InChIInChI=1S/C5H9O2S.Y/c1-2-5(7)8-4-3-6;/h3,6H,2,4H2,1H3;/q-1;
InChIKeyQRDFUQQVQQASJC-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-chloro propanethioate
CID 23617897
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
S-hydroxy propanethioate
CID 173150014
S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108
S-(methylamino) propanethioate
CID 123915955
chloromethylsulfanyl propanoate
CID 174530983
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
S-tert-butyl propanethioate
CID 10374582
propanoic acid;yttrium
CID 59015039
2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride
CID 175587557
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
pentan-3-one;yttrium
CID 59118360

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethyl) propanethioate;yttrium?
The IUPAC name of S-(2-hydroxyethyl) propanethioate;yttrium (CID 58831429) is S-(2-hydroxyethyl) propanethioate;yttrium.
What is the SMILES notation for S-(2-hydroxyethyl) propanethioate;yttrium?
The canonical SMILES for S-(2-hydroxyethyl) propanethioate;yttrium is CCC(=O)SC[CH-]O.[Y].
What is the InChIKey of S-(2-hydroxyethyl) propanethioate;yttrium?
The InChIKey is QRDFUQQVQQASJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O2S.Y/c1-2-5(7)8-4-3-6;/h3,6H,2,4H2,1H3;/q-1;.
What are the key properties of S-(2-hydroxyethyl) propanethioate;yttrium?
S-(2-hydroxyethyl) propanethioate;yttrium has a molecular weight of 222.10 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethyl) propanethioate;yttrium is sourced from PubChem (CID 58831429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).