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

C19H21NO4S — CID 20841306

IUPAC(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17NS.C4H4O4/c1-12(16)11-13-7-5-6-10-15(13)17-14-8-3-2-4-9-14;5-3(6)1-2-4(7)8/h2-10,12H,11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKONCYMCXDXTGAA-BTJKTKAUSA-N
MW359.45 g/mol
LogP3.44
Rot. Bonds6

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

(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine (PubChem CID 20841306) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine
PubChem CID20841306
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17NS.C4H4O4/c1-12(16)11-13-7-5-6-10-15(13)17-14-8-3-2-4-9-14;5-3(6)1-2-4(7)8/h2-10,12H,11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKONCYMCXDXTGAA-BTJKTKAUSA-N
XLogP3.44
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
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;1-(2-phenylsulfanylphenyl)propan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine (CID 20841306) is (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine is CC(N)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine?
The InChIKey is KONCYMCXDXTGAA-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H17NS.C4H4O4/c1-12(16)11-13-7-5-6-10-15(13)17-14-8-3-2-4-9-14;5-3(6)1-2-4(7)8/h2-10,12H,11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine?
(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine has a molecular weight of 359.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 20841306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).