[3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine

C23H34N2O3S — CID 143667197

IUPAC[3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine
SMILESC1CCNC1.CCC(C)CC(=O)Oc1cccc(S(=O)c2ccccc2)c1.CN
InChIInChI=1S/C18H20O3S.C4H9N.CH5N/c1-3-14(2)12-18(19)21-15-8-7-11-17(13-15)22(20)16-9-5-4-6-10-16;1-2-4-5-3-1;1-2/h4-11,13-14H,3,12H2,1-2H3;5H,1-4H2;2H2,1H3
InChIKeyLVQFNPVMHFZPQF-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.14
Rot. Bonds6

About [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine

[3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine (PubChem CID 143667197) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine.

Molecular Properties

Compound Name[3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine
PubChem CID143667197
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name[3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine
SMILESC1CCNC1.CCC(C)CC(=O)Oc1cccc(S(=O)c2ccccc2)c1.CN
InChIInChI=1S/C18H20O3S.C4H9N.CH5N/c1-3-14(2)12-18(19)21-15-8-7-11-17(13-15)22(20)16-9-5-4-6-10-16;1-2-4-5-3-1;1-2/h4-11,13-14H,3,12H2,1-2H3;5H,1-4H2;2H2,1H3
InChIKeyLVQFNPVMHFZPQF-UHFFFAOYSA-N
XLogP4.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine?
The IUPAC name of [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine (CID 143667197) is [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine.
What is the SMILES notation for [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine?
The canonical SMILES for [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine is C1CCNC1.CCC(C)CC(=O)Oc1cccc(S(=O)c2ccccc2)c1.CN.
What is the InChIKey of [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine?
The InChIKey is LVQFNPVMHFZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S.C4H9N.CH5N/c1-3-14(2)12-18(19)21-15-8-7-11-17(13-15)22(20)16-9-5-4-6-10-16;1-2-4-5-3-1;1-2/h4-11,13-14H,3,12H2,1-2H3;5H,1-4H2;2H2,1H3.
What are the key properties of [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine?
[3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine has a molecular weight of 418.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfinyl)phenyl] 3-methylpentanoate;methanamine;pyrrolidine is sourced from PubChem (CID 143667197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).