methyl 2-(3-methylbutan-2-ylsulfonyl)acetate

C8H16O4S — CID 107746652

IUPACmethyl 2-(3-methylbutan-2-ylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C8H16O4S/c1-6(2)7(3)13(10,11)5-8(9)12-4/h6-7H,5H2,1-4H3
InChIKeyIMKTYOPPOPRPHR-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-(3-methylbutan-2-ylsulfonyl)acetate

methyl 2-(3-methylbutan-2-ylsulfonyl)acetate (PubChem CID 107746652) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 2-(3-methylbutan-2-ylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutan-2-ylsulfonyl)acetate
PubChem CID107746652
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Namemethyl 2-(3-methylbutan-2-ylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C8H16O4S/c1-6(2)7(3)13(10,11)5-8(9)12-4/h6-7H,5H2,1-4H3
InChIKeyIMKTYOPPOPRPHR-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
The IUPAC name of methyl 2-(3-methylbutan-2-ylsulfonyl)acetate (CID 107746652) is methyl 2-(3-methylbutan-2-ylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
The canonical SMILES for methyl 2-(3-methylbutan-2-ylsulfonyl)acetate is COC(=O)CS(=O)(=O)C(C)C(C)C.
What is the InChIKey of methyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
The InChIKey is IMKTYOPPOPRPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-6(2)7(3)13(10,11)5-8(9)12-4/h6-7H,5H2,1-4H3.
What are the key properties of methyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
methyl 2-(3-methylbutan-2-ylsulfonyl)acetate 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-(3-methylbutan-2-ylsulfonyl)acetate is sourced from PubChem (CID 107746652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).