methyl 2-methylsulfanylbutanoate

C6H12O2S — CID 560572

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

About methyl 2-methylsulfanylbutanoate

methyl 2-methylsulfanylbutanoate (PubChem CID 560572) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is methyl 2-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanylbutanoate
PubChem CID560572
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namemethyl 2-methylsulfanylbutanoate
SMILESCCC(SC)C(=O)OC
InChIInChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
InChIKeyPBYSEUNXLXTEAN-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 methyl 2-methylsulfanylbutanoate 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 methyl 2-methylsulfanylbutanoate?
The IUPAC name of methyl 2-methylsulfanylbutanoate (CID 560572) is methyl 2-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-methylsulfanylbutanoate is CCC(SC)C(=O)OC.
What is the InChIKey of methyl 2-methylsulfanylbutanoate?
The InChIKey is PBYSEUNXLXTEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methylsulfanylbutanoate?
methyl 2-methylsulfanylbutanoate 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 methyl 2-methylsulfanylbutanoate is sourced from PubChem (CID 560572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).