2-methylsulfanylethyl prop-2-enoate

C6H10O2S — CID 20973

IUPAC2-methylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSC
InChIInChI=1S/C6H10O2S/c1-3-6(7)8-4-5-9-2/h3H,1,4-5H2,2H3
InChIKeyKAGWLGUCGNNPFW-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.08
Rot. Bonds4

About 2-methylsulfanylethyl prop-2-enoate

2-methylsulfanylethyl prop-2-enoate (PubChem CID 20973) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2-methylsulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-methylsulfanylethyl prop-2-enoate
PubChem CID20973
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2-methylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSC
InChIInChI=1S/C6H10O2S/c1-3-6(7)8-4-5-9-2/h3H,1,4-5H2,2H3
InChIKeyKAGWLGUCGNNPFW-UHFFFAOYSA-N
XLogP1.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.08
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'}

Analyze 2-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-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
Acrylic acid, 3-(ethylsulfonyl)-, ethyl ester
CID 6435230

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl prop-2-enoate?
The IUPAC name of 2-methylsulfanylethyl prop-2-enoate (CID 20973) is 2-methylsulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-methylsulfanylethyl prop-2-enoate?
The canonical SMILES for 2-methylsulfanylethyl prop-2-enoate is C=CC(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl prop-2-enoate?
The InChIKey is KAGWLGUCGNNPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-6(7)8-4-5-9-2/h3H,1,4-5H2,2H3.
What are the key properties of 2-methylsulfanylethyl prop-2-enoate?
2-methylsulfanylethyl prop-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl prop-2-enoate is sourced from PubChem (CID 20973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).