but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol

C19H21NO5S — CID 3080311

IUPACbut-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol
SMILESCN(C)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H17NOS.C4H4O4/c1-16(2)11-12-5-3-4-6-15(12)18-14-9-7-13(17)8-10-14;5-3(6)1-2-4(7)8/h3-10,17H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWHUIZCRTMBKGEK-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.32
Rot. Bonds6

About but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol

but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol (PubChem CID 3080311) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol
PubChem CID3080311
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namebut-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol
SMILESCN(C)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H17NOS.C4H4O4/c1-16(2)11-12-5-3-4-6-15(12)18-14-9-7-13(17)8-10-14;5-3(6)1-2-4(7)8/h3-10,17H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWHUIZCRTMBKGEK-UHFFFAOYSA-N
XLogP3.32
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
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;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 15945792
CID 15945829
CID 15945829
CID 15945766
CID 15945766
Phenol, 3-((2-((dimethylamino)methyl)phenyl)sulfonyl)-
CID 3080346
Phenol, 3-((2-(dimethylamino)methyl)phenyl)sulfinyl-
CID 3080507
Phenol, 4-((2-((bis(1-methylethyl)amino)methyl)phenyl)thio)-, hydrochloride
CID 3080332
Phenol, 3-((2-((dipropylamino)methyl)phenyl)thio)-, hydrochloride
CID 3080340
1,3-Benzenediol, 4-[2-(dimethylaminomethyl)phenylthio]-
CID 547500
(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate
CID 15945790
Vubf 15468
CID 130963
Moxifetin hydrogen maleate
CID 6918142
Phenol, 4-((2-(2-(dimethylamino)propyl)phenyl)thio)-, hydrochloride
CID 3075848

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol?
The IUPAC name of but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol (CID 3080311) is but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol.
What is the SMILES notation for but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol?
The canonical SMILES for but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol is CN(C)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol?
The InChIKey is WHUIZCRTMBKGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS.C4H4O4/c1-16(2)11-12-5-3-4-6-15(12)18-14-9-7-13(17)8-10-14;5-3(6)1-2-4(7)8/h3-10,17H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol?
but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol has a molecular weight of 375.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol is sourced from PubChem (CID 3080311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).