methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate

C15H20O3S — CID 79414090

IUPACmethyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H20O3S/c1-10(15(16)18-3)11(2)19(17)14-8-7-12-5-4-6-13(12)9-14/h7-11H,4-6H2,1-3H3
InChIKeyMEKFNUQTALILPS-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.48
Rot. Bonds4

About methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate

methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate (PubChem CID 79414090) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate
PubChem CID79414090
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H20O3S/c1-10(15(16)18-3)11(2)19(17)14-8-7-12-5-4-6-13(12)9-14/h7-11H,4-6H2,1-3H3
InChIKeyMEKFNUQTALILPS-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate (CID 79414090) is methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate is COC(=O)C(C)C(C)S(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate?
The InChIKey is MEKFNUQTALILPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10(15(16)18-3)11(2)19(17)14-8-7-12-5-4-6-13(12)9-14/h7-11H,4-6H2,1-3H3.
What are the key properties of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate?
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate has a molecular weight of 280.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate is sourced from PubChem (CID 79414090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).