ethyl 2-methylsulfanylpropanoate

C6H12O2S — CID 3016224

IUPACethyl 2-methylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC
InChIInChI=1S/C6H12O2S/c1-4-8-6(7)5(2)9-3/h5H,4H2,1-3H3
InChIKeyOXAOBBCFHBVRBD-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-methylsulfanylpropanoate

ethyl 2-methylsulfanylpropanoate (PubChem CID 3016224) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is ethyl 2-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfanylpropanoate
PubChem CID3016224
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Nameethyl 2-methylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC
InChIInChI=1S/C6H12O2S/c1-4-8-6(7)5(2)9-3/h5H,4H2,1-3H3
InChIKeyOXAOBBCFHBVRBD-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methylsulfanylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-methylsulfanylpropanoate (CID 3016224) is ethyl 2-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methylsulfanylpropanoate is CCOC(=O)C(C)SC.
What is the InChIKey of ethyl 2-methylsulfanylpropanoate?
The InChIKey is OXAOBBCFHBVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-8-6(7)5(2)9-3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-methylsulfanylpropanoate?
ethyl 2-methylsulfanylpropanoate has a molecular weight of 148.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanylpropanoate is sourced from PubChem (CID 3016224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).