2-methylsulfanylethyl propanoate

C6H12O2S — CID 20778549

IUPAC2-methylsulfanylethyl propanoate
SMILESCCC(=O)OCCSC
InChIInChI=1S/C6H12O2S/c1-3-6(7)8-4-5-9-2/h3-5H2,1-2H3
InChIKeyDKKXORTWZSTSJB-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.30
Rot. Bonds4

About 2-methylsulfanylethyl propanoate

2-methylsulfanylethyl propanoate (PubChem CID 20778549) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-methylsulfanylethyl propanoate.

Molecular Properties

Compound Name2-methylsulfanylethyl propanoate
PubChem CID20778549
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2-methylsulfanylethyl propanoate
SMILESCCC(=O)OCCSC
InChIInChI=1S/C6H12O2S/c1-3-6(7)8-4-5-9-2/h3-5H2,1-2H3
InChIKeyDKKXORTWZSTSJB-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

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

Analyze 2-methylsulfanylethyl propanoate 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 2-methylsulfanylethyl propanoate?
The IUPAC name of 2-methylsulfanylethyl propanoate (CID 20778549) is 2-methylsulfanylethyl propanoate.
What is the SMILES notation for 2-methylsulfanylethyl propanoate?
The canonical SMILES for 2-methylsulfanylethyl propanoate is CCC(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl propanoate?
The InChIKey is DKKXORTWZSTSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-6(7)8-4-5-9-2/h3-5H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl propanoate?
2-methylsulfanylethyl propanoate has a molecular weight of 148.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl propanoate is sourced from PubChem (CID 20778549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).