2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial

C19H23NO3S — CID 143455921

IUPAC2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial
SMILESCNc1cc(C)ccc1[C@H](OCC=S)c1cccc(OC)c1OC
InChIInChI=1S/C19H23NO3S/c1-13-8-9-14(16(12-13)20-2)18(23-10-11-24)15-6-5-7-17(21-3)19(15)22-4/h5-9,11-12,18,20H,10H2,1-4H3/t18-/m0/s1
InChIKeySTBJRPJVFMJMGS-SFHVURJKSA-N
MW345.46 g/mol
LogP4.16
Rot. Bonds8

About 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial

2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial (PubChem CID 143455921) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial.

Molecular Properties

Compound Name2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial
PubChem CID143455921
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial
SMILESCNc1cc(C)ccc1[C@H](OCC=S)c1cccc(OC)c1OC
InChIInChI=1S/C19H23NO3S/c1-13-8-9-14(16(12-13)20-2)18(23-10-11-24)15-6-5-7-17(21-3)19(15)22-4/h5-9,11-12,18,20H,10H2,1-4H3/t18-/m0/s1
InChIKeySTBJRPJVFMJMGS-SFHVURJKSA-N
XLogP4.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethoxyphenyl)-N-methyl-1-(3-methylphenyl)methanamine
CID 105090742
1-[prop-2-enoxy-(2,3,4-trimethoxyphenyl)methyl]naphthalene
CID 162665688
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
CID 82761585
N-[(2-methoxy-4-methylphenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 106792216
1-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-N-methylmethanamine
CID 43482690
1-(2,3-dimethoxyphenyl)-2-(3,5-dimethylphenyl)ethanamine
CID 105098958
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750
1-(3,4-difluorophenyl)-1-(2,3-dimethoxyphenyl)-N-methylmethanamine
CID 105145620
1-(2,3-dimethoxyphenyl)-N-methyl-3-phenylpropan-1-amine
CID 105094223
1-(2,3-dimethoxyphenyl)-2-(2,6-dimethylphenyl)ethanamine
CID 105174573
1-(2,4-dimethylphenyl)-1-(2-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 105024844

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial?
The IUPAC name of 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial (CID 143455921) is 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial.
What is the SMILES notation for 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial?
The canonical SMILES for 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial is CNc1cc(C)ccc1[C@H](OCC=S)c1cccc(OC)c1OC.
What is the InChIKey of 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial?
The InChIKey is STBJRPJVFMJMGS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-13-8-9-14(16(12-13)20-2)18(23-10-11-24)15-6-5-7-17(21-3)19(15)22-4/h5-9,11-12,18,20H,10H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial?
2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial has a molecular weight of 345.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2,3-dimethoxyphenyl)-[4-methyl-2-(methylamino)phenyl]methoxy]ethanethial is sourced from PubChem (CID 143455921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).