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

C17H17NO6S — CID 6449766

IUPAC2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid
SMILESNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H13NO2S.C4H4O4/c14-8-9-3-1-2-4-12(9)17-13-7-10(15)5-6-11(13)16;5-3(6)1-2-4(7)8/h1-7,15-16H,8,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFKJACHKCPOEXNH-WLHGVMLRSA-N
MW363.39 g/mol
LogP2.42
Rot. Bonds5

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

2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid (PubChem CID 6449766) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid
PubChem CID6449766
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid
SMILESNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H13NO2S.C4H4O4/c14-8-9-3-1-2-4-12(9)17-13-7-10(15)5-6-11(13)16;5-3(6)1-2-4(7)8/h1-7,15-16H,8,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFKJACHKCPOEXNH-WLHGVMLRSA-N
XLogP2.42
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.42
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 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid?
The IUPAC name of 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid (CID 6449766) is 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid is NCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid?
The InChIKey is FKJACHKCPOEXNH-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H13NO2S.C4H4O4/c14-8-9-3-1-2-4-12(9)17-13-7-10(15)5-6-11(13)16;5-3(6)1-2-4(7)8/h1-7,15-16H,8,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid?
2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid has a molecular weight of 363.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]sulfanylbenzene-1,4-diol;(E)-but-2-enedioic acid is sourced from PubChem (CID 6449766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).