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

C21H25NO4S — CID 15945667

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine
SMILESCC(Cc1ccccc1Sc1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H21NS.C4H4O4/c1-14(18(2)3)13-15-9-7-8-12-17(15)19-16-10-5-4-6-11-16;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-
InChIKeyUQAYYBFSGIJFLS-BTJKTKAUSA-N
MW387.50 g/mol
LogP4.04
Rot. Bonds7

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

(Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine (PubChem CID 15945667) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine
PubChem CID15945667
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine
SMILESCC(Cc1ccccc1Sc1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H21NS.C4H4O4/c1-14(18(2)3)13-15-9-7-8-12-17(15)19-16-10-5-4-6-11-16;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-
InChIKeyUQAYYBFSGIJFLS-BTJKTKAUSA-N
XLogP4.04
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 ≤ 54.04
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 (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine (CID 15945667) is (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine is CC(Cc1ccccc1Sc1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine?
The InChIKey is UQAYYBFSGIJFLS-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H21NS.C4H4O4/c1-14(18(2)3)13-15-9-7-8-12-17(15)19-16-10-5-4-6-11-16;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 (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine?
(Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine has a molecular weight of 387.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 15945667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).