(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine

C21H25NO4S — CID 6449742

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine
SMILESCC(CN(C)C)c1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NS.C4H4O4/c1-14(13-18(2)3)16-11-7-8-12-17(16)19-15-9-5-4-6-10-15;5-3(6)1-2-4(7)8/h4-12,14H,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGIMDZHUBLXVCNF-WLHGVMLRSA-N
MW387.50 g/mol
LogP4.21
Rot. Bonds7

About (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine

(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine (PubChem CID 6449742) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine
PubChem CID6449742
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine
SMILESCC(CN(C)C)c1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NS.C4H4O4/c1-14(13-18(2)3)16-11-7-8-12-17(16)19-15-9-5-4-6-10-15;5-3(6)1-2-4(7)8/h4-12,14H,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGIMDZHUBLXVCNF-WLHGVMLRSA-N
XLogP4.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.21
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)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine (CID 6449742) is (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine is CC(CN(C)C)c1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine?
The InChIKey is GIMDZHUBLXVCNF-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21NS.C4H4O4/c1-14(13-18(2)3)16-11-7-8-12-17(16)19-15-9-5-4-6-10-15;5-3(6)1-2-4(7)8/h4-12,14H,13H2,1-3H3;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)propan-1-amine?
(E)-but-2-enedioic acid;N,N-dimethyl-2-(2-phenylsulfanylphenyl)propan-1-amine has a molecular weight of 387.50 g/mol, XLogP of 4.21, 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)propan-1-amine is sourced from PubChem (CID 6449742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).