3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid

C17H17NO5S — CID 6449765

IUPAC3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid
SMILESNCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H13NOS.C4H4O4/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;5-3(6)1-2-4(7)8/h1-8,15H,9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWJNDEWBILUBGKW-WLHGVMLRSA-N
MW347.39 g/mol
LogP2.71
Rot. Bonds5

About 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid

3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid (PubChem CID 6449765) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid
PubChem CID6449765
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid
SMILESNCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H13NOS.C4H4O4/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;5-3(6)1-2-4(7)8/h1-8,15H,9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWJNDEWBILUBGKW-WLHGVMLRSA-N
XLogP2.71
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid?
The IUPAC name of 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid (CID 6449765) is 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid?
The canonical SMILES for 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid is NCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid?
The InChIKey is WJNDEWBILUBGKW-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H13NOS.C4H4O4/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;5-3(6)1-2-4(7)8/h1-8,15H,9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid?
3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid has a molecular weight of 347.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)phenyl]sulfanylphenol;(E)-but-2-enedioic acid is sourced from PubChem (CID 6449765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).