S-ethyl 2-hydroxypropanethioate

C5H10O2S — CID 22211629

IUPACS-ethyl 2-hydroxypropanethioate
SMILESCCSC(=O)C(C)O
InChIInChI=1S/C5H10O2S/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
InChIKeyJDLIOFZNWJQWOI-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.65
Rot. Bonds2

About S-ethyl 2-hydroxypropanethioate

S-ethyl 2-hydroxypropanethioate (PubChem CID 22211629) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is S-ethyl 2-hydroxypropanethioate.

Molecular Properties

Compound NameS-ethyl 2-hydroxypropanethioate
PubChem CID22211629
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC NameS-ethyl 2-hydroxypropanethioate
SMILESCCSC(=O)C(C)O
InChIInChI=1S/C5H10O2S/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
InChIKeyJDLIOFZNWJQWOI-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-hydroxypropanethioate?
The IUPAC name of S-ethyl 2-hydroxypropanethioate (CID 22211629) is S-ethyl 2-hydroxypropanethioate.
What is the SMILES notation for S-ethyl 2-hydroxypropanethioate?
The canonical SMILES for S-ethyl 2-hydroxypropanethioate is CCSC(=O)C(C)O.
What is the InChIKey of S-ethyl 2-hydroxypropanethioate?
The InChIKey is JDLIOFZNWJQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3.
What are the key properties of S-ethyl 2-hydroxypropanethioate?
S-ethyl 2-hydroxypropanethioate has a molecular weight of 134.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-hydroxypropanethioate is sourced from PubChem (CID 22211629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).