carbonothioic O,S-acid;prop-2-enoic acid

C4H6O4S — CID 87149914

IUPACcarbonothioic O,S-acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)S
InChIInChI=1S/C3H4O2.CH2O2S/c1-2-3(4)5;2-1(3)4/h2H,1H2,(H,4,5);4H,(H,2,3)
InChIKeyWXZUWIGDKYRSEZ-UHFFFAOYSA-N
MW150.15 g/mol
LogP0.85
Rot. Bonds1

About carbonothioic O,S-acid;prop-2-enoic acid

carbonothioic O,S-acid;prop-2-enoic acid (PubChem CID 87149914) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is carbonothioic O,S-acid;prop-2-enoic acid.

Molecular Properties

Compound Namecarbonothioic O,S-acid;prop-2-enoic acid
PubChem CID87149914
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Namecarbonothioic O,S-acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)S
InChIInChI=1S/C3H4O2.CH2O2S/c1-2-3(4)5;2-1(3)4/h2H,1H2,(H,4,5);4H,(H,2,3)
InChIKeyWXZUWIGDKYRSEZ-UHFFFAOYSA-N
XLogP0.85
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enoic acid;sulfanol
CID 159751366
methanethiol;prop-2-enoic acid
CID 158379466
prop-2-enoic acid;hydrochloride
CID 22354205
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
bis(prop-2-enoic acid);hydrochloride
CID 88811054
cerium;bis(prop-2-enoic acid)
CID 169316659
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
lutetium;tris(prop-2-enoic acid)
CID 168865611
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;pentahydrobromide
CID 172798031

Frequently Asked Questions

What is the IUPAC name of carbonothioic O,S-acid;prop-2-enoic acid?
The IUPAC name of carbonothioic O,S-acid;prop-2-enoic acid (CID 87149914) is carbonothioic O,S-acid;prop-2-enoic acid.
What is the SMILES notation for carbonothioic O,S-acid;prop-2-enoic acid?
The canonical SMILES for carbonothioic O,S-acid;prop-2-enoic acid is C=CC(=O)O.O=C(O)S.
What is the InChIKey of carbonothioic O,S-acid;prop-2-enoic acid?
The InChIKey is WXZUWIGDKYRSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.CH2O2S/c1-2-3(4)5;2-1(3)4/h2H,1H2,(H,4,5);4H,(H,2,3).
What are the key properties of carbonothioic O,S-acid;prop-2-enoic acid?
carbonothioic O,S-acid;prop-2-enoic acid has a molecular weight of 150.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonothioic O,S-acid;prop-2-enoic acid is sourced from PubChem (CID 87149914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).