1-sulfanylethyl 2-oxopropanoate

C5H8O3S — CID 56639044

IUPAC1-sulfanylethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(C)S
InChIInChI=1S/C5H8O3S/c1-3(6)5(7)8-4(2)9/h4,9H,1-2H3
InChIKeyDNPKBXUHTTUHPI-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.39
Rot. Bonds2

About 1-sulfanylethyl 2-oxopropanoate

1-sulfanylethyl 2-oxopropanoate (PubChem CID 56639044) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 1-sulfanylethyl 2-oxopropanoate.

Molecular Properties

Compound Name1-sulfanylethyl 2-oxopropanoate
PubChem CID56639044
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name1-sulfanylethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(C)S
InChIInChI=1S/C5H8O3S/c1-3(6)5(7)8-4(2)9/h4,9H,1-2H3
InChIKeyDNPKBXUHTTUHPI-UHFFFAOYSA-N
XLogP0.39
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-mercaptopropionate
CID 21625
Propyl 2-mercaptopropionate
CID 22251515
Ethyl 2-mercaptopropionate
CID 519709
3-Mercaptopropionic Acid Isopropyl Ester
CID 21623970
Propyl 3-mercaptopropanoate
CID 7364136
Ethyl mercaptopyruvate
CID 542740
Ethanol, 2-mercapto-, 1-propanoate
CID 105881
ethyl (2S)-2-sulfanylpropanoate
CID 7364147
Propionic acid, 2-mercapto-, isopropyl ester
CID 537500
Ethyl (2R)-2-mercaptopropanoate
CID 7364145
Mercaptoethanol mercaptopyruvate
CID 129716660
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethyl 2-oxopropanoate?
The IUPAC name of 1-sulfanylethyl 2-oxopropanoate (CID 56639044) is 1-sulfanylethyl 2-oxopropanoate.
What is the SMILES notation for 1-sulfanylethyl 2-oxopropanoate?
The canonical SMILES for 1-sulfanylethyl 2-oxopropanoate is CC(=O)C(=O)OC(C)S.
What is the InChIKey of 1-sulfanylethyl 2-oxopropanoate?
The InChIKey is DNPKBXUHTTUHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3(6)5(7)8-4(2)9/h4,9H,1-2H3.
What are the key properties of 1-sulfanylethyl 2-oxopropanoate?
1-sulfanylethyl 2-oxopropanoate has a molecular weight of 148.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl 2-oxopropanoate is sourced from PubChem (CID 56639044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).