(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine

C22H25NO4S — CID 6449737

IUPAC(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(Sc2ccccc2CN2CCCCC2)cc1
InChIInChI=1S/C18H21NS.C4H4O4/c1-3-10-17(11-4-1)20-18-12-6-5-9-16(18)15-19-13-7-2-8-14-19;5-3(6)1-2-4(7)8/h1,3-6,9-12H,2,7-8,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRBUSSMOPYAWSIZ-WLHGVMLRSA-N
MW399.51 g/mol
LogP4.54
Rot. Bonds6

About (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine

(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine (PubChem CID 6449737) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine
PubChem CID6449737
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(Sc2ccccc2CN2CCCCC2)cc1
InChIInChI=1S/C18H21NS.C4H4O4/c1-3-10-17(11-4-1)20-18-12-6-5-9-16(18)15-19-13-7-2-8-14-19;5-3(6)1-2-4(7)8/h1,3-6,9-12H,2,7-8,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRBUSSMOPYAWSIZ-WLHGVMLRSA-N
XLogP4.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine (CID 6449737) is (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine is O=C(O)/C=C/C(=O)O.c1ccc(Sc2ccccc2CN2CCCCC2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine?
The InChIKey is RBUSSMOPYAWSIZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21NS.C4H4O4/c1-3-10-17(11-4-1)20-18-12-6-5-9-16(18)15-19-13-7-2-8-14-19;5-3(6)1-2-4(7)8/h1,3-6,9-12H,2,7-8,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine?
(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine has a molecular weight of 399.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]piperidine is sourced from PubChem (CID 6449737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).