acetic acid;ethyl 3-sulfanylpropanoate

C7H14O4S — CID 175436395

IUPACacetic acid;ethyl 3-sulfanylpropanoate
SMILESCC(=O)O.CCOC(=O)CCS
InChIInChI=1S/C5H10O2S.C2H4O2/c1-2-7-5(6)3-4-8;1-2(3)4/h8H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyJUYANGJIPUSFKS-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.96
Rot. Bonds3

About acetic acid;ethyl 3-sulfanylpropanoate

acetic acid;ethyl 3-sulfanylpropanoate (PubChem CID 175436395) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is acetic acid;ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 3-sulfanylpropanoate
PubChem CID175436395
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameacetic acid;ethyl 3-sulfanylpropanoate
SMILESCC(=O)O.CCOC(=O)CCS
InChIInChI=1S/C5H10O2S.C2H4O2/c1-2-7-5(6)3-4-8;1-2(3)4/h8H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyJUYANGJIPUSFKS-UHFFFAOYSA-N
XLogP0.96
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 3-sulfanylpropanoate?
The IUPAC name of acetic acid;ethyl 3-sulfanylpropanoate (CID 175436395) is acetic acid;ethyl 3-sulfanylpropanoate.
What is the SMILES notation for acetic acid;ethyl 3-sulfanylpropanoate?
The canonical SMILES for acetic acid;ethyl 3-sulfanylpropanoate is CC(=O)O.CCOC(=O)CCS.
What is the InChIKey of acetic acid;ethyl 3-sulfanylpropanoate?
The InChIKey is JUYANGJIPUSFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.C2H4O2/c1-2-7-5(6)3-4-8;1-2(3)4/h8H,2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 3-sulfanylpropanoate?
acetic acid;ethyl 3-sulfanylpropanoate has a molecular weight of 194.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 175436395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).