acetic acid;ethenyl 3-sulfanylpropanoate

C7H12O4S — CID 174979230

IUPACacetic acid;ethenyl 3-sulfanylpropanoate
SMILESC=COC(=O)CCS.CC(=O)O
InChIInChI=1S/C5H8O2S.C2H4O2/c1-2-7-5(6)3-4-8;1-2(3)4/h2,8H,1,3-4H2;1H3,(H,3,4)
InChIKeyGSKIDSLXSMVUOC-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.08
Rot. Bonds3

About acetic acid;ethenyl 3-sulfanylpropanoate

acetic acid;ethenyl 3-sulfanylpropanoate (PubChem CID 174979230) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is acetic acid;ethenyl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 3-sulfanylpropanoate
PubChem CID174979230
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameacetic acid;ethenyl 3-sulfanylpropanoate
SMILESC=COC(=O)CCS.CC(=O)O
InChIInChI=1S/C5H8O2S.C2H4O2/c1-2-7-5(6)3-4-8;1-2(3)4/h2,8H,1,3-4H2;1H3,(H,3,4)
InChIKeyGSKIDSLXSMVUOC-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 acetic acid;ethenyl 3-sulfanylpropanoate?
The IUPAC name of acetic acid;ethenyl 3-sulfanylpropanoate (CID 174979230) is acetic acid;ethenyl 3-sulfanylpropanoate.
What is the SMILES notation for acetic acid;ethenyl 3-sulfanylpropanoate?
The canonical SMILES for acetic acid;ethenyl 3-sulfanylpropanoate is C=COC(=O)CCS.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 3-sulfanylpropanoate?
The InChIKey is GSKIDSLXSMVUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S.C2H4O2/c1-2-7-5(6)3-4-8;1-2(3)4/h2,8H,1,3-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 3-sulfanylpropanoate?
acetic acid;ethenyl 3-sulfanylpropanoate 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 acetic acid;ethenyl 3-sulfanylpropanoate is sourced from PubChem (CID 174979230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).