2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid

C7H12O5S — CID 159105780

IUPAC2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.CCC(O)C(=O)O
InChIInChI=1S/C4H8O3.C3H4O2S/c1-2-3(5)4(6)7;1-2(6)3(4)5/h3,5H,2H2,1H3,(H,6,7);6H,1H2,(H,4,5)
InChIKeyKDWBVXDLFJUBOA-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.36
Rot. Bonds3

About 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid

2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid (PubChem CID 159105780) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
PubChem CID159105780
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.CCC(O)C(=O)O
InChIInChI=1S/C4H8O3.C3H4O2S/c1-2-3(5)4(6)7;1-2(6)3(4)5/h3,5H,2H2,1H3,(H,6,7);6H,1H2,(H,4,5)
InChIKeyKDWBVXDLFJUBOA-UHFFFAOYSA-N
XLogP0.36
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-methylidenepentanoic acid
CID 15082519
(2R)-2-hydroxybutanethioic S-acid
CID 87799319
ethene;2-sulfanylprop-2-enoic acid
CID 159094819
ethyl carbamate;2-hydroxybutanoic acid
CID 118110329
pent-1-ene-2,3-diol
CID 87754031
benzene;2-sulfanylprop-2-enoic acid
CID 161135890
decanoic acid;2-hydroxybutanoic acid
CID 87148491
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
CID 160906075
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
2-hydroxybutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159318623
2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid
CID 18965561

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid?
The IUPAC name of 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid (CID 159105780) is 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid.
What is the SMILES notation for 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid?
The canonical SMILES for 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid is C=C(S)C(=O)O.CCC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid?
The InChIKey is KDWBVXDLFJUBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C3H4O2S/c1-2-3(5)4(6)7;1-2(6)3(4)5/h3,5H,2H2,1H3,(H,6,7);6H,1H2,(H,4,5).
What are the key properties of 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid?
2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid has a molecular weight of 208.23 g/mol, XLogP of 0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 159105780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).