ethyl 3-prop-2-enylsulfanylpropanoate

C8H14O2S — CID 534256

IUPACethyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCC
InChIInChI=1S/C8H14O2S/c1-3-6-11-7-5-8(9)10-4-2/h3H,1,4-7H2,2H3
InChIKeyDLTHARKJTBXQQV-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.86
Rot. Bonds6

About ethyl 3-prop-2-enylsulfanylpropanoate

ethyl 3-prop-2-enylsulfanylpropanoate (PubChem CID 534256) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-prop-2-enylsulfanylpropanoate
PubChem CID534256
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCC
InChIInChI=1S/C8H14O2S/c1-3-6-11-7-5-8(9)10-4-2/h3H,1,4-7H2,2H3
InChIKeyDLTHARKJTBXQQV-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of ethyl 3-prop-2-enylsulfanylpropanoate (CID 534256) is ethyl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for ethyl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OCC.
What is the InChIKey of ethyl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is DLTHARKJTBXQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-6-11-7-5-8(9)10-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl 3-prop-2-enylsulfanylpropanoate?
ethyl 3-prop-2-enylsulfanylpropanoate has a molecular weight of 174.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 534256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).