(E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C19H20FNO4S — CID 6448459

IUPAC(E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H16FNS.C4H4O4/c1-17(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(16)10-14;5-3(6)1-2-4(7)8/h3-10H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYSDDLLVUDAQWHH-WLHGVMLRSA-N
MW377.44 g/mol
LogP3.75
Rot. Bonds6

About (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

(E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 6448459) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID6448459
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H16FNS.C4H4O4/c1-17(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(16)10-14;5-3(6)1-2-4(7)8/h3-10H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYSDDLLVUDAQWHH-WLHGVMLRSA-N
XLogP3.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
CID 15945761
CID 15945761
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-ethyl-, maleate (1:1)
CID 6444463
1H-1,4-Diazepine, hexahydro-1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444467

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 6448459) is (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1Sc1cccc(F)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is YSDDLLVUDAQWHH-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H16FNS.C4H4O4/c1-17(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(16)10-14;5-3(6)1-2-4(7)8/h3-10H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
(E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 377.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 6448459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).