(Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol

C18H17NO6S-2 — CID 15945766

IUPAC(Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol
SMILESCNCc1ccccc1Sc1ccc(O)c(O)c1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-14(10)18-11-6-7-12(16)13(17)8-11;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyCFRDXVIPIQMLKR-BTJKTKAUSA-L
MW375.40 g/mol
LogP0.01
Rot. Bonds6

About (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol

(Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol (PubChem CID 15945766) has the molecular formula C18H17NO6S-2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name(Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol
PubChem CID15945766
Molecular FormulaC18H17NO6S-2
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol
SMILESCNCc1ccccc1Sc1ccc(O)c(O)c1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-14(10)18-11-6-7-12(16)13(17)8-11;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyCFRDXVIPIQMLKR-BTJKTKAUSA-L
XLogP0.01
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol?
The IUPAC name of (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol (CID 15945766) is (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol.
What is the SMILES notation for (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol?
The canonical SMILES for (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol is CNCc1ccccc1Sc1ccc(O)c(O)c1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol?
The InChIKey is CFRDXVIPIQMLKR-BTJKTKAUSA-L. The full InChI is InChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-14(10)18-11-6-7-12(16)13(17)8-11;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol?
(Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol has a molecular weight of 375.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol is sourced from PubChem (CID 15945766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).