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

C7H12O2S — CID 18546539

IUPACpropyl (E)-3-methylsulfanylprop-2-enoate
SMILESCCCOC(=O)/C=C/SC
InChIInChI=1S/C7H12O2S/c1-3-5-9-7(8)4-6-10-2/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyUZTNLELOESZULR-GQCTYLIASA-N
MW160.24 g/mol
LogP1.82
Rot. Bonds4

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

propyl (E)-3-methylsulfanylprop-2-enoate (PubChem CID 18546539) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is propyl (E)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-methylsulfanylprop-2-enoate
PubChem CID18546539
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namepropyl (E)-3-methylsulfanylprop-2-enoate
SMILESCCCOC(=O)/C=C/SC
InChIInChI=1S/C7H12O2S/c1-3-5-9-7(8)4-6-10-2/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyUZTNLELOESZULR-GQCTYLIASA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl (E)-3-methylsulfanylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Butyl beta-(methylthio)acrylate
CID 71587283
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
Prop-2-enyl 2-sulfanylacetate
CID 11480467

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-methylsulfanylprop-2-enoate?
The IUPAC name of propyl (E)-3-methylsulfanylprop-2-enoate (CID 18546539) is propyl (E)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for propyl (E)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for propyl (E)-3-methylsulfanylprop-2-enoate is CCCOC(=O)/C=C/SC.
What is the InChIKey of propyl (E)-3-methylsulfanylprop-2-enoate?
The InChIKey is UZTNLELOESZULR-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-9-7(8)4-6-10-2/h4,6H,3,5H2,1-2H3/b6-4+.
What are the key properties of propyl (E)-3-methylsulfanylprop-2-enoate?
propyl (E)-3-methylsulfanylprop-2-enoate has a molecular weight of 160.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 18546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).