2-methylsulfonylethyl acetate

C5H10O4S — CID 21343406

IUPAC2-methylsulfonylethyl acetate
SMILESCC(=O)OCCS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3
InChIKeyRGCIACOELZRWMQ-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.41
Rot. Bonds3

About 2-methylsulfonylethyl acetate

2-methylsulfonylethyl acetate (PubChem CID 21343406) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-methylsulfonylethyl acetate.

Molecular Properties

Compound Name2-methylsulfonylethyl acetate
PubChem CID21343406
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-methylsulfonylethyl acetate
SMILESCC(=O)OCCS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3
InChIKeyRGCIACOELZRWMQ-UHFFFAOYSA-N
XLogP-0.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl acetate?
The IUPAC name of 2-methylsulfonylethyl acetate (CID 21343406) is 2-methylsulfonylethyl acetate.
What is the SMILES notation for 2-methylsulfonylethyl acetate?
The canonical SMILES for 2-methylsulfonylethyl acetate is CC(=O)OCCS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethyl acetate?
The InChIKey is RGCIACOELZRWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3.
What are the key properties of 2-methylsulfonylethyl acetate?
2-methylsulfonylethyl acetate has a molecular weight of 166.20 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl acetate is sourced from PubChem (CID 21343406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).