S-(2-hydroxyethyl) 2-oxopropanethioate

C5H8O3S — CID 54005390

IUPACS-(2-hydroxyethyl) 2-oxopropanethioate
SMILESCC(=O)C(=O)SCCO
InChIInChI=1S/C5H8O3S/c1-4(7)5(8)9-3-2-6/h6H,2-3H2,1H3
InChIKeyKOMVKQNGAIQMRS-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.17
Rot. Bonds3

About S-(2-hydroxyethyl) 2-oxopropanethioate

S-(2-hydroxyethyl) 2-oxopropanethioate (PubChem CID 54005390) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is S-(2-hydroxyethyl) 2-oxopropanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethyl) 2-oxopropanethioate
PubChem CID54005390
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC NameS-(2-hydroxyethyl) 2-oxopropanethioate
SMILESCC(=O)C(=O)SCCO
InChIInChI=1S/C5H8O3S/c1-4(7)5(8)9-3-2-6/h6H,2-3H2,1H3
InChIKeyKOMVKQNGAIQMRS-UHFFFAOYSA-N
XLogP-0.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethyl) 2-oxopropanethioate?
The IUPAC name of S-(2-hydroxyethyl) 2-oxopropanethioate (CID 54005390) is S-(2-hydroxyethyl) 2-oxopropanethioate.
What is the SMILES notation for S-(2-hydroxyethyl) 2-oxopropanethioate?
The canonical SMILES for S-(2-hydroxyethyl) 2-oxopropanethioate is CC(=O)C(=O)SCCO.
What is the InChIKey of S-(2-hydroxyethyl) 2-oxopropanethioate?
The InChIKey is KOMVKQNGAIQMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-4(7)5(8)9-3-2-6/h6H,2-3H2,1H3.
What are the key properties of S-(2-hydroxyethyl) 2-oxopropanethioate?
S-(2-hydroxyethyl) 2-oxopropanethioate has a molecular weight of 148.18 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethyl) 2-oxopropanethioate is sourced from PubChem (CID 54005390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).