ethanethioyl 2,3-dihydroxypropanoate

C5H8O4S — CID 141091058

IUPACethanethioyl 2,3-dihydroxypropanoate
SMILESCC(=S)OC(=O)C(O)CO
InChIInChI=1S/C5H8O4S/c1-3(10)9-5(8)4(7)2-6/h4,6-7H,2H2,1H3
InChIKeyJARFDGRRWPQRLW-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.77
Rot. Bonds2

About ethanethioyl 2,3-dihydroxypropanoate

ethanethioyl 2,3-dihydroxypropanoate (PubChem CID 141091058) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is ethanethioyl 2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethanethioyl 2,3-dihydroxypropanoate
PubChem CID141091058
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Nameethanethioyl 2,3-dihydroxypropanoate
SMILESCC(=S)OC(=O)C(O)CO
InChIInChI=1S/C5H8O4S/c1-3(10)9-5(8)4(7)2-6/h4,6-7H,2H2,1H3
InChIKeyJARFDGRRWPQRLW-UHFFFAOYSA-N
XLogP-0.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
CID 141191281
2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
(2-aminoacetyl) 2,3-dihydroxypropanoate
CID 163363613
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate
CID 141033037
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
4-hydroxybutyl 2,3-dihydroxypropanoate
CID 141224989
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
tridecyl 2,3-dihydroxypropanoate
CID 141488973

Frequently Asked Questions

What is the IUPAC name of ethanethioyl 2,3-dihydroxypropanoate?
The IUPAC name of ethanethioyl 2,3-dihydroxypropanoate (CID 141091058) is ethanethioyl 2,3-dihydroxypropanoate.
What is the SMILES notation for ethanethioyl 2,3-dihydroxypropanoate?
The canonical SMILES for ethanethioyl 2,3-dihydroxypropanoate is CC(=S)OC(=O)C(O)CO.
What is the InChIKey of ethanethioyl 2,3-dihydroxypropanoate?
The InChIKey is JARFDGRRWPQRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-3(10)9-5(8)4(7)2-6/h4,6-7H,2H2,1H3.
What are the key properties of ethanethioyl 2,3-dihydroxypropanoate?
ethanethioyl 2,3-dihydroxypropanoate has a molecular weight of 164.18 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioyl 2,3-dihydroxypropanoate is sourced from PubChem (CID 141091058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).