ethyl (2S)-2-methylsulfonylpropanoate

C6H12O4S — CID 93493008

IUPACethyl (2S)-2-methylsulfonylpropanoate
SMILESCCOC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-4-10-6(7)5(2)11(3,8)9/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyKVYLGLYBQFEJAK-YFKPBYRVSA-N
MW180.22 g/mol
LogP-0.02
Rot. Bonds3

About ethyl (2S)-2-methylsulfonylpropanoate

ethyl (2S)-2-methylsulfonylpropanoate (PubChem CID 93493008) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is ethyl (2S)-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methylsulfonylpropanoate
PubChem CID93493008
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameethyl (2S)-2-methylsulfonylpropanoate
SMILESCCOC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-4-10-6(7)5(2)11(3,8)9/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyKVYLGLYBQFEJAK-YFKPBYRVSA-N
XLogP-0.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-methylsulfonylpropanoate 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 2-(2-methylsulfonylpropanoylamino)acetate
CID 115589392
2-methylsulfonylhexan-3-one
CID 114962229
ethyl (2R)-2-prop-2-enylsulfonylpropanoate
CID 95401200
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl methylsulfonylformate
CID 57252269
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 2-chlorosulfonyloxypropanoate
CID 22404718

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methylsulfonylpropanoate?
The IUPAC name of ethyl (2S)-2-methylsulfonylpropanoate (CID 93493008) is ethyl (2S)-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl (2S)-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl (2S)-2-methylsulfonylpropanoate is CCOC(=O)[C@H](C)S(C)(=O)=O.
What is the InChIKey of ethyl (2S)-2-methylsulfonylpropanoate?
The InChIKey is KVYLGLYBQFEJAK-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O4S/c1-4-10-6(7)5(2)11(3,8)9/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-2-methylsulfonylpropanoate?
ethyl (2S)-2-methylsulfonylpropanoate has a molecular weight of 180.22 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methylsulfonylpropanoate is sourced from PubChem (CID 93493008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).