1-methylsulfanylethyl prop-2-enoate

C6H10O2S — CID 22596663

IUPAC1-methylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OC(C)SC
InChIInChI=1S/C6H10O2S/c1-4-6(7)8-5(2)9-3/h4-5H,1H2,2-3H3
InChIKeyJUCFDFNXLXOVKO-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.42
Rot. Bonds3

About 1-methylsulfanylethyl prop-2-enoate

1-methylsulfanylethyl prop-2-enoate (PubChem CID 22596663) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-methylsulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name1-methylsulfanylethyl prop-2-enoate
PubChem CID22596663
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-methylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OC(C)SC
InChIInChI=1S/C6H10O2S/c1-4-6(7)8-5(2)9-3/h4-5H,1H2,2-3H3
InChIKeyJUCFDFNXLXOVKO-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methylsulfanylethyl prop-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
Sulfonium, 2-acryloxyethyldimethyl-, methyl sulfate
CID 78549
methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
2-(Methylsulfinyl)ethyl Acrylate
CID 11469245
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylethyl prop-2-enoate?
The IUPAC name of 1-methylsulfanylethyl prop-2-enoate (CID 22596663) is 1-methylsulfanylethyl prop-2-enoate.
What is the SMILES notation for 1-methylsulfanylethyl prop-2-enoate?
The canonical SMILES for 1-methylsulfanylethyl prop-2-enoate is C=CC(=O)OC(C)SC.
What is the InChIKey of 1-methylsulfanylethyl prop-2-enoate?
The InChIKey is JUCFDFNXLXOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4-6(7)8-5(2)9-3/h4-5H,1H2,2-3H3.
What are the key properties of 1-methylsulfanylethyl prop-2-enoate?
1-methylsulfanylethyl prop-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylethyl prop-2-enoate is sourced from PubChem (CID 22596663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).