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

C34H40N2O13S2 — CID 163332579

IUPACbis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate
SMILESNCc1ccccc1Sc1ccc(O)cc1.NCc1ccccc1Sc1ccc(O)cc1.O.O.O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C13H13NOS.2C4H4O4.3H2O/c2*14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;2*5-3(6)1-2-4(7)8;;;/h2*1-8,15H,9,14H2;2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1-;;;
InChIKeyRGZCJFYCCPACOU-BTCYBTQLSA-N
MW748.83 g/mol
LogP2.95
Rot. Bonds10

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

bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate (PubChem CID 163332579) has the molecular formula C34H40N2O13S2 and a molecular weight of 748.83 g/mol. Its IUPAC name is bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate.

Molecular Properties

Compound Namebis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate
PubChem CID163332579
Molecular FormulaC34H40N2O13S2
Molecular Weight748.83 g/mol
Exact Mass748.20
IUPAC Namebis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate
SMILESNCc1ccccc1Sc1ccc(O)cc1.NCc1ccccc1Sc1ccc(O)cc1.O.O.O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C13H13NOS.2C4H4O4.3H2O/c2*14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;2*5-3(6)1-2-4(7)8;;;/h2*1-8,15H,9,14H2;2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1-;;;
InChIKeyRGZCJFYCCPACOU-BTCYBTQLSA-N
XLogP2.95
TPSA336.20 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 52.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
CID 127021148
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 6449759
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
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-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-[2-(4-cyclopentylphenyl)sulfanylphenyl]acetic acid
CID 71364363
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate?
The IUPAC name of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate (CID 163332579) is bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate.
What is the SMILES notation for bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate?
The canonical SMILES for bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate is NCc1ccccc1Sc1ccc(O)cc1.NCc1ccccc1Sc1ccc(O)cc1.O.O.O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate?
The InChIKey is RGZCJFYCCPACOU-BTCYBTQLSA-N. The full InChI is InChI=1S/2C13H13NOS.2C4H4O4.3H2O/c2*14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;2*5-3(6)1-2-4(7)8;;;/h2*1-8,15H,9,14H2;2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1-;;;.
What are the key properties of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate?
bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate has a molecular weight of 748.83 g/mol, XLogP of 2.95, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate is sourced from PubChem (CID 163332579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).