(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine

C20H23NO4S — CID 6449740

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine
SMILESCN(C)CCc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19NS.C4H4O4/c1-17(2)13-12-14-8-6-7-11-16(14)18-15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKXXCMXBTQGGTKM-WLHGVMLRSA-N
MW373.47 g/mol
LogP3.65
Rot. Bonds7

About (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine

(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine (PubChem CID 6449740) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine
PubChem CID6449740
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine
SMILESCN(C)CCc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19NS.C4H4O4/c1-17(2)13-12-14-8-6-7-11-16(14)18-15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKXXCMXBTQGGTKM-WLHGVMLRSA-N
XLogP3.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.65
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;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine (CID 6449740) is (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine is CN(C)CCc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine?
The InChIKey is KXXCMXBTQGGTKM-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H19NS.C4H4O4/c1-17(2)13-12-14-8-6-7-11-16(14)18-15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine?
(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine has a molecular weight of 373.47 g/mol, XLogP of 3.65, 7 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;N,N-dimethyl-2-(2-phenylsulfanylphenyl)ethanamine is sourced from PubChem (CID 6449740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).