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

C18H19NO5S — CID 6449759

IUPAC(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
SMILESCNCc1ccccc1Sc1ccccc1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)16;5-3(6)1-2-4(7)8/h2-9,15-16H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYYKXZVZMGDJOIT-WLHGVMLRSA-N
MW361.42 g/mol
LogP2.97
Rot. Bonds6

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

(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol (PubChem CID 6449759) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
PubChem CID6449759
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
SMILESCNCc1ccccc1Sc1ccccc1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)16;5-3(6)1-2-4(7)8/h2-9,15-16H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYYKXZVZMGDJOIT-WLHGVMLRSA-N
XLogP2.97
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.97
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

(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 20841316
(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 6449749
N-methyl-1-(2-pyrimidin-2-ylsulfanylphenyl)methanamine
CID 63804628
bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate
CID 163332579
ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one
CID 158849572
4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
CID 127021148
[2-(2-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium
CID 6947704
3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-ol
CID 15982556
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
CID 171506749
1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 19792412
5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol?
The IUPAC name of (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol (CID 6449759) is (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol is CNCc1ccccc1Sc1ccccc1O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol?
The InChIKey is YYKXZVZMGDJOIT-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)16;5-3(6)1-2-4(7)8/h2-9,15-16H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol?
(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol has a molecular weight of 361.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol is sourced from PubChem (CID 6449759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).