3-sulfanylprop-2-enoic acid

C3H4O2S — CID 71358225

IUPAC3-sulfanylprop-2-enoic acid
SMILESO=C(O)C=CS
InChIInChI=1S/C3H4O2S/c4-3(5)1-2-6/h1-2,6H,(H,4,5)
InChIKeyLINSLUIHIHAFNA-UHFFFAOYSA-N
MW104.13 g/mol
LogP0.51
Rot. Bonds1

About 3-sulfanylprop-2-enoic acid

3-sulfanylprop-2-enoic acid (PubChem CID 71358225) has the molecular formula C3H4O2S and a molecular weight of 104.13 g/mol. Its IUPAC name is 3-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-sulfanylprop-2-enoic acid
PubChem CID71358225
Molecular FormulaC3H4O2S
Molecular Weight104.13 g/mol
Exact Mass103.99
IUPAC Name3-sulfanylprop-2-enoic acid
SMILESO=C(O)C=CS
InChIInChI=1S/C3H4O2S/c4-3(5)1-2-6/h1-2,6H,(H,4,5)
InChIKeyLINSLUIHIHAFNA-UHFFFAOYSA-N
XLogP0.51
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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(Z)-but-2-enedioic acid;hydrate
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CID 76552400
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(Z)-but-2-enedioic acid;gold
CID 174837134
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
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CID 11002022

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylprop-2-enoic acid?
The IUPAC name of 3-sulfanylprop-2-enoic acid (CID 71358225) is 3-sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-sulfanylprop-2-enoic acid?
The canonical SMILES for 3-sulfanylprop-2-enoic acid is O=C(O)C=CS.
What is the InChIKey of 3-sulfanylprop-2-enoic acid?
The InChIKey is LINSLUIHIHAFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S/c4-3(5)1-2-6/h1-2,6H,(H,4,5).
What are the key properties of 3-sulfanylprop-2-enoic acid?
3-sulfanylprop-2-enoic acid has a molecular weight of 104.13 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylprop-2-enoic acid is sourced from PubChem (CID 71358225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).