2-methylsulfinylethyl 2-methylprop-2-enoate

C7H12O3S — CID 71354211

IUPAC2-methylsulfinylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(C)=O
InChIInChI=1S/C7H12O3S/c1-6(2)7(8)10-4-5-11(3)9/h1,4-5H2,2-3H3
InChIKeyLQRGAYMBYFMXNV-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.48
Rot. Bonds4

About 2-methylsulfinylethyl 2-methylprop-2-enoate

2-methylsulfinylethyl 2-methylprop-2-enoate (PubChem CID 71354211) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methylsulfinylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylsulfinylethyl 2-methylprop-2-enoate
PubChem CID71354211
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-methylsulfinylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(C)=O
InChIInChI=1S/C7H12O3S/c1-6(2)7(8)10-4-5-11(3)9/h1,4-5H2,2-3H3
InChIKeyLQRGAYMBYFMXNV-UHFFFAOYSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylsulfinylethyl 2-methylprop-2-enoate (CID 71354211) is 2-methylsulfinylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylsulfinylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylsulfinylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCS(C)=O.
What is the InChIKey of 2-methylsulfinylethyl 2-methylprop-2-enoate?
The InChIKey is LQRGAYMBYFMXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(2)7(8)10-4-5-11(3)9/h1,4-5H2,2-3H3.
What are the key properties of 2-methylsulfinylethyl 2-methylprop-2-enoate?
2-methylsulfinylethyl 2-methylprop-2-enoate has a molecular weight of 176.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 71354211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).