methyl 2-ethylsulfonyl-3-methylbutanoate

C8H16O4S — CID 117037776

IUPACmethyl 2-ethylsulfonyl-3-methylbutanoate
SMILESCCS(=O)(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C8H16O4S/c1-5-13(10,11)7(6(2)3)8(9)12-4/h6-7H,5H2,1-4H3
InChIKeyRLBBURVUETWDQD-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-ethylsulfonyl-3-methylbutanoate

methyl 2-ethylsulfonyl-3-methylbutanoate (PubChem CID 117037776) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 2-ethylsulfonyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-ethylsulfonyl-3-methylbutanoate
PubChem CID117037776
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Namemethyl 2-ethylsulfonyl-3-methylbutanoate
SMILESCCS(=O)(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C8H16O4S/c1-5-13(10,11)7(6(2)3)8(9)12-4/h6-7H,5H2,1-4H3
InChIKeyRLBBURVUETWDQD-UHFFFAOYSA-N
XLogP0.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethylsulfonylbutanoate
CID 117037767
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl (2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-methylbutanoate
CID 145359334
methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
CID 113494507
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
methyl 2-(ethylsulfamoylamino)-3-methylbutanoate
CID 114811430
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylsulfonyl-3-methylbutanoate?
The IUPAC name of methyl 2-ethylsulfonyl-3-methylbutanoate (CID 117037776) is methyl 2-ethylsulfonyl-3-methylbutanoate.
What is the SMILES notation for methyl 2-ethylsulfonyl-3-methylbutanoate?
The canonical SMILES for methyl 2-ethylsulfonyl-3-methylbutanoate is CCS(=O)(=O)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-ethylsulfonyl-3-methylbutanoate?
The InChIKey is RLBBURVUETWDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-5-13(10,11)7(6(2)3)8(9)12-4/h6-7H,5H2,1-4H3.
What are the key properties of methyl 2-ethylsulfonyl-3-methylbutanoate?
methyl 2-ethylsulfonyl-3-methylbutanoate has a molecular weight of 208.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfonyl-3-methylbutanoate is sourced from PubChem (CID 117037776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).