(Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol

C18H19NO6S — CID 15945829

IUPAC(Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol
SMILESCNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGYMFYABMLHWEH-BTJKTKAUSA-N
MW377.42 g/mol
LogP2.68
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol

(Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol (PubChem CID 15945829) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol
PubChem CID15945829
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol
SMILESCNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGYMFYABMLHWEH-BTJKTKAUSA-N
XLogP2.68
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol?
The IUPAC name of (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol (CID 15945829) is (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol is CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol?
The InChIKey is AGYMFYABMLHWEH-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol?
(Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol has a molecular weight of 377.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,4-diol is sourced from PubChem (CID 15945829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).