prop-2-enoic acid;2-sulfanylpropanoic acid

C6H10O4S — CID 162131656

IUPACprop-2-enoic acid;2-sulfanylpropanoic acid
SMILESC=CC(=O)O.CC(S)C(=O)O
InChIInChI=1S/C3H6O2S.C3H4O2/c1-2(6)3(4)5;1-2-3(4)5/h2,6H,1H3,(H,4,5);2H,1H2,(H,4,5)
InChIKeyZISZTAKSOWOEOT-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.65
Rot. Bonds2

About prop-2-enoic acid;2-sulfanylpropanoic acid

prop-2-enoic acid;2-sulfanylpropanoic acid (PubChem CID 162131656) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is prop-2-enoic acid;2-sulfanylpropanoic acid.

Molecular Properties

Compound Nameprop-2-enoic acid;2-sulfanylpropanoic acid
PubChem CID162131656
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Nameprop-2-enoic acid;2-sulfanylpropanoic acid
SMILESC=CC(=O)O.CC(S)C(=O)O
InChIInChI=1S/C3H6O2S.C3H4O2/c1-2(6)3(4)5;1-2-3(4)5/h2,6H,1H3,(H,4,5);2H,1H2,(H,4,5)
InChIKeyZISZTAKSOWOEOT-UHFFFAOYSA-N
XLogP0.65
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-enoic acid;2-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanethiol;prop-2-enoic acid
CID 158379466
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
methanol;prop-2-enoic acid
CID 159043362
prop-2-enoic acid;sulfanol
CID 159751366
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
carbonothioic O,S-acid;prop-2-enoic acid
CID 87149914
cerium;bis(prop-2-enoic acid)
CID 169316659
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;2-sulfanylpropanoic acid?
The IUPAC name of prop-2-enoic acid;2-sulfanylpropanoic acid (CID 162131656) is prop-2-enoic acid;2-sulfanylpropanoic acid.
What is the SMILES notation for prop-2-enoic acid;2-sulfanylpropanoic acid?
The canonical SMILES for prop-2-enoic acid;2-sulfanylpropanoic acid is C=CC(=O)O.CC(S)C(=O)O.
What is the InChIKey of prop-2-enoic acid;2-sulfanylpropanoic acid?
The InChIKey is ZISZTAKSOWOEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S.C3H4O2/c1-2(6)3(4)5;1-2-3(4)5/h2,6H,1H3,(H,4,5);2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;2-sulfanylpropanoic acid?
prop-2-enoic acid;2-sulfanylpropanoic acid has a molecular weight of 178.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;2-sulfanylpropanoic acid is sourced from PubChem (CID 162131656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).