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

C34H36N2O11S2 — CID 24841364

IUPACbis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate
SMILESNCc1ccccc1Sc1ccc(O)cc1.NCc1ccccc1Sc1ccc(O)cc1.O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C13H13NOS.2C4H4O4.H2O/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);1H2/b;;2*2-1-;
InChIKeyRCXIGJBOVAIKSM-BFIADXHOSA-N
MW712.80 g/mol
LogP4.60
Rot. Bonds10

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

bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate (PubChem CID 24841364) has the molecular formula C34H36N2O11S2 and a molecular weight of 712.80 g/mol. Its IUPAC name is bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate.

Molecular Properties

Compound Namebis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate
PubChem CID24841364
Molecular FormulaC34H36N2O11S2
Molecular Weight712.80 g/mol
Exact Mass712.18
IUPAC Namebis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate
SMILESNCc1ccccc1Sc1ccc(O)cc1.NCc1ccccc1Sc1ccc(O)cc1.O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C13H13NOS.2C4H4O4.H2O/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);1H2/b;;2*2-1-;
InChIKeyRCXIGJBOVAIKSM-BFIADXHOSA-N
XLogP4.60
TPSA273.20 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 54.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 15945792
phenol, 2-((2-(2-aminopropyl)phenyl)thio)-, ethanedioate (2:1) (salt)
CID 3075842
Phenol, 4-((2-((dimethylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449755
Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449760
Phenol, 4-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449761
Phenol, 2-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449764
Phenol, 3-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449765
1,4-Benzenediol, 2-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449766
4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
CID 127021148
But-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 3080318
But-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol
CID 3080311
But-2-enedioic acid;4-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 3080319

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate?
The IUPAC name of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate (CID 24841364) is bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate.
What is the SMILES notation for bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate?
The canonical SMILES for bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate is NCc1ccccc1Sc1ccc(O)cc1.NCc1ccccc1Sc1ccc(O)cc1.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);hydrate?
The InChIKey is RCXIGJBOVAIKSM-BFIADXHOSA-N. The full InChI is InChI=1S/2C13H13NOS.2C4H4O4.H2O/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);1H2/b;;2*2-1-;.
What are the key properties of bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate?
bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);hydrate has a molecular weight of 712.80 g/mol, XLogP of 4.60, 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);hydrate is sourced from PubChem (CID 24841364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).