butyl (E)-3-methylsulfanylprop-2-enoate

C8H14O2S — CID 71587283

IUPACbutyl (E)-3-methylsulfanylprop-2-enoate
SMILESCCCCOC(=O)/C=C/SC
InChIInChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyOMQHWYJQYZPKPJ-FNORWQNLSA-N
MW174.27 g/mol
LogP2.21
Rot. Bonds5

About butyl (E)-3-methylsulfanylprop-2-enoate

butyl (E)-3-methylsulfanylprop-2-enoate (PubChem CID 71587283) has the molecular formula C8H14O2S and a molecular weight of 174.27 g/mol. Its IUPAC name is butyl (E)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-methylsulfanylprop-2-enoate
PubChem CID71587283
Molecular FormulaC8H14O2S
Molecular Weight174.27 g/mol
Exact Mass174.07
IUPAC Namebutyl (E)-3-methylsulfanylprop-2-enoate
SMILESCCCCOC(=O)/C=C/SC
InChIInChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyOMQHWYJQYZPKPJ-FNORWQNLSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(methylthio)-2-propenoate, (2E)-
CID 5369325
Ethyl 3-(methylthio)-2-propenoate, (2Z)-
CID 5369326
2-(Methylthio)ethyl acrylate
CID 20973
2-Propenoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 88213
Ethyl 3-methylsulfanylprop-2-enoate
CID 518791
Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
2-(Ethylthio)ethyl acrylate
CID 27134
2-(Methylsulfinyl)ethyl Acrylate
CID 11469245
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322
ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
Ethyl 1,3-dithiol-2-ylideneacetate
CID 14245464
Thioglycidyl acrylate
CID 21987925

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-methylsulfanylprop-2-enoate?
The IUPAC name of butyl (E)-3-methylsulfanylprop-2-enoate (CID 71587283) is butyl (E)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for butyl (E)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for butyl (E)-3-methylsulfanylprop-2-enoate is CCCCOC(=O)/C=C/SC.
What is the InChIKey of butyl (E)-3-methylsulfanylprop-2-enoate?
The InChIKey is OMQHWYJQYZPKPJ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of butyl (E)-3-methylsulfanylprop-2-enoate?
butyl (E)-3-methylsulfanylprop-2-enoate has a molecular weight of 174.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 71587283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).