methyl 3-(benzenesulfinyl)-2-methylbutanoate

C12H16O3S — CID 14508381

IUPACmethyl 3-(benzenesulfinyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-9(12(13)15-3)10(2)16(14)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyYHROOYHSMMGMMC-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-(benzenesulfinyl)-2-methylbutanoate

methyl 3-(benzenesulfinyl)-2-methylbutanoate (PubChem CID 14508381) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 3-(benzenesulfinyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfinyl)-2-methylbutanoate
PubChem CID14508381
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl 3-(benzenesulfinyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-9(12(13)15-3)10(2)16(14)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyYHROOYHSMMGMMC-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfinyl)-2-methylbutanoate?
The IUPAC name of methyl 3-(benzenesulfinyl)-2-methylbutanoate (CID 14508381) is methyl 3-(benzenesulfinyl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(benzenesulfinyl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(benzenesulfinyl)-2-methylbutanoate is COC(=O)C(C)C(C)S(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfinyl)-2-methylbutanoate?
The InChIKey is YHROOYHSMMGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(12(13)15-3)10(2)16(14)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of methyl 3-(benzenesulfinyl)-2-methylbutanoate?
methyl 3-(benzenesulfinyl)-2-methylbutanoate has a molecular weight of 240.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfinyl)-2-methylbutanoate is sourced from PubChem (CID 14508381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).