ethyl 3-(2-methylbutylsulfonyl)propanoate

C10H20O4S — CID 107746710

IUPACethyl 3-(2-methylbutylsulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)CC(C)CC
InChIInChI=1S/C10H20O4S/c1-4-9(3)8-15(12,13)7-6-10(11)14-5-2/h9H,4-8H2,1-3H3
InChIKeyBRQJVWRABQIZTK-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.40
Rot. Bonds7

About ethyl 3-(2-methylbutylsulfonyl)propanoate

ethyl 3-(2-methylbutylsulfonyl)propanoate (PubChem CID 107746710) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is ethyl 3-(2-methylbutylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylbutylsulfonyl)propanoate
PubChem CID107746710
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Nameethyl 3-(2-methylbutylsulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)CC(C)CC
InChIInChI=1S/C10H20O4S/c1-4-9(3)8-15(12,13)7-6-10(11)14-5-2/h9H,4-8H2,1-3H3
InChIKeyBRQJVWRABQIZTK-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylbutylsulfonyl)propanoic acid
CID 62105864
ethyl 3-butylsulfonylpropanoate
CID 42647324
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl 3-methylsulfonylpropanoate
CID 58565961
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
ethyl (3R)-3-methylpentanoate
CID 7567160
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
diethyl propanedioate;3-methylpentane
CID 174912983
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylbutylsulfonyl)propanoate?
The IUPAC name of ethyl 3-(2-methylbutylsulfonyl)propanoate (CID 107746710) is ethyl 3-(2-methylbutylsulfonyl)propanoate.
What is the SMILES notation for ethyl 3-(2-methylbutylsulfonyl)propanoate?
The canonical SMILES for ethyl 3-(2-methylbutylsulfonyl)propanoate is CCOC(=O)CCS(=O)(=O)CC(C)CC.
What is the InChIKey of ethyl 3-(2-methylbutylsulfonyl)propanoate?
The InChIKey is BRQJVWRABQIZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-9(3)8-15(12,13)7-6-10(11)14-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(2-methylbutylsulfonyl)propanoate?
ethyl 3-(2-methylbutylsulfonyl)propanoate has a molecular weight of 236.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylbutylsulfonyl)propanoate is sourced from PubChem (CID 107746710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).