4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid

C17H17NO5S — CID 127021148

IUPAC4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
SMILESNCc1ccccc1Sc1ccc(O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H13NOS.C4H4O4/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;5-3(6)1-2-4(7)8/h1-8,15H,9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMNZITAXOLZHOPO-BTJKTKAUSA-N
MW347.39 g/mol
LogP2.71
Rot. Bonds5

About 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid

4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid (PubChem CID 127021148) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
PubChem CID127021148
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
SMILESNCc1ccccc1Sc1ccc(O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H13NOS.C4H4O4/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;5-3(6)1-2-4(7)8/h1-8,15H,9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMNZITAXOLZHOPO-BTJKTKAUSA-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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Related Compounds

bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate
CID 163332579
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 6449759
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
[2-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528946
but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
CID 57352299
4-[2-[2-(methylamino)propyl]phenyl]sulfanylphenol;hydrochloride
CID 3075844
2-[2-(4-cyclopentylphenyl)sulfanylphenyl]acetic acid
CID 71364363
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid?
The IUPAC name of 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid (CID 127021148) is 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid is NCc1ccccc1Sc1ccc(O)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid?
The InChIKey is MNZITAXOLZHOPO-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H13NOS.C4H4O4/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;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 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid?
4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-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 4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 127021148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).