(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol

C18H19NO5S — CID 15945792

IUPAC(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
SMILESCNCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-5-2-3-8-14(11)17-13-7-4-6-12(16)9-13;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-
InChIKeyGACCLCMOZBICCB-BTJKTKAUSA-N
MW361.42 g/mol
LogP2.97
Rot. Bonds6

About (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol

(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol (PubChem CID 15945792) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
PubChem CID15945792
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
SMILESCNCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-5-2-3-8-14(11)17-13-7-4-6-12(16)9-13;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-
InChIKeyGACCLCMOZBICCB-BTJKTKAUSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol?
The IUPAC name of (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol (CID 15945792) is (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol is CNCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol?
The InChIKey is GACCLCMOZBICCB-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-5-2-3-8-14(11)17-13-7-4-6-12(16)9-13;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 (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol?
(Z)-but-2-enedioic acid;3-[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 (Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol is sourced from PubChem (CID 15945792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).