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

C6H10O2S — CID 5369325

IUPACethyl (E)-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/SC
InChIInChI=1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyDNNJFSSUXIAKAI-SNAWJCMRSA-N
MW146.21 g/mol
LogP1.43
Rot. Bonds3

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

ethyl (E)-3-methylsulfanylprop-2-enoate (PubChem CID 5369325) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is ethyl (E)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methylsulfanylprop-2-enoate
PubChem CID5369325
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameethyl (E)-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/SC
InChIInChI=1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyDNNJFSSUXIAKAI-SNAWJCMRSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (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, (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
Ethyl 3,3-bis(methylsulfanyl)prop-2-enoate
CID 13541881

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-methylsulfanylprop-2-enoate (CID 5369325) is ethyl (E)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-methylsulfanylprop-2-enoate is CCOC(=O)/C=C/SC.
What is the InChIKey of ethyl (E)-3-methylsulfanylprop-2-enoate?
The InChIKey is DNNJFSSUXIAKAI-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-methylsulfanylprop-2-enoate?
ethyl (E)-3-methylsulfanylprop-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 5369325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).