ethenyl acetate;3-sulfanylpropanoic acid

C7H12O4S — CID 174979231

IUPACethenyl acetate;3-sulfanylpropanoic acid
SMILESC=COC(C)=O.O=C(O)CCS
InChIInChI=1S/C4H6O2.C3H6O2S/c1-3-6-4(2)5;4-3(5)1-2-6/h3H,1H2,2H3;6H,1-2H2,(H,4,5)
InChIKeyPXHZDRQCTBTQCI-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.08
Rot. Bonds3

About ethenyl acetate;3-sulfanylpropanoic acid

ethenyl acetate;3-sulfanylpropanoic acid (PubChem CID 174979231) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethenyl acetate;3-sulfanylpropanoic acid.

Molecular Properties

Compound Nameethenyl acetate;3-sulfanylpropanoic acid
PubChem CID174979231
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethenyl acetate;3-sulfanylpropanoic acid
SMILESC=COC(C)=O.O=C(O)CCS
InChIInChI=1S/C4H6O2.C3H6O2S/c1-3-6-4(2)5;4-3(5)1-2-6/h3H,1H2,2H3;6H,1-2H2,(H,4,5)
InChIKeyPXHZDRQCTBTQCI-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;3-sulfanylpropanoic acid?
The IUPAC name of ethenyl acetate;3-sulfanylpropanoic acid (CID 174979231) is ethenyl acetate;3-sulfanylpropanoic acid.
What is the SMILES notation for ethenyl acetate;3-sulfanylpropanoic acid?
The canonical SMILES for ethenyl acetate;3-sulfanylpropanoic acid is C=COC(C)=O.O=C(O)CCS.
What is the InChIKey of ethenyl acetate;3-sulfanylpropanoic acid?
The InChIKey is PXHZDRQCTBTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H6O2S/c1-3-6-4(2)5;4-3(5)1-2-6/h3H,1H2,2H3;6H,1-2H2,(H,4,5).
What are the key properties of ethenyl acetate;3-sulfanylpropanoic acid?
ethenyl acetate;3-sulfanylpropanoic acid has a molecular weight of 192.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;3-sulfanylpropanoic acid is sourced from PubChem (CID 174979231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).