1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol

C23H23Cl2NOS — CID 20573347

IUPAC1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol
SMILESCNCC(O)C(SCc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H23Cl2NOS/c1-26-14-22(27)23(28-15-19-11-12-20(24)13-21(19)25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,22-23,26-27H,14-15H2,1H3
InChIKeyPKGVTQYPWWDEHZ-UHFFFAOYSA-N
MW432.42 g/mol
LogP6.22
Rot. Bonds8

About 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol

1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol (PubChem CID 20573347) has the molecular formula C23H23Cl2NOS and a molecular weight of 432.42 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol
PubChem CID20573347
Molecular FormulaC23H23Cl2NOS
Molecular Weight432.42 g/mol
Exact Mass431.09
IUPAC Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol
SMILESCNCC(O)C(SCc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H23Cl2NOS/c1-26-14-22(27)23(28-15-19-11-12-20(24)13-21(19)25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,22-23,26-27H,14-15H2,1H3
InChIKeyPKGVTQYPWWDEHZ-UHFFFAOYSA-N
XLogP6.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79442168
1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
CID 54141885
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol
CID 20572812
3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
CID 54172269
1-(4-fluoro-3-phenylphenyl)-2-(methylamino)ethanol
CID 117365234
3-(4-chloro-2-fluorophenyl)-N-methyl-2-phenylpropan-1-amine
CID 81024440
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
1-(3,4-dichlorophenyl)-3-(methylamino)-1-phenoxypropan-2-ol
CID 23458426
2-(2,4-dichlorophenyl)-N-[(2S)-2-phenylpropyl]acetamide
CID 9302274
1-[2-(2,4-dichlorophenyl)ethylamino]propan-2-ol
CID 60885182

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol (CID 20573347) is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol is CNCC(O)C(SCc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol?
The InChIKey is PKGVTQYPWWDEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NOS/c1-26-14-22(27)23(28-15-19-11-12-20(24)13-21(19)25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,22-23,26-27H,14-15H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol?
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol has a molecular weight of 432.42 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol is sourced from PubChem (CID 20573347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).