2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol

C24H25Cl2NOS — CID 143010826

IUPAC2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol
SMILESOCCN(CS[C@@H](Cc1c(Cl)cccc1Cl)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25Cl2NOS/c25-22-12-7-13-23(26)21(22)16-24(20-10-5-2-6-11-20)29-18-27(14-15-28)17-19-8-3-1-4-9-19/h1-13,24,28H,14-18H2/t24-/m0/s1
InChIKeyQAWJDJGEWLFFHX-DEOSSOPVSA-N
MW446.44 g/mol
LogP6.46
Rot. Bonds10

About 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol

2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol (PubChem CID 143010826) has the molecular formula C24H25Cl2NOS and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol
PubChem CID143010826
Molecular FormulaC24H25Cl2NOS
Molecular Weight446.44 g/mol
Exact Mass445.10
IUPAC Name2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol
SMILESOCCN(CS[C@@H](Cc1c(Cl)cccc1Cl)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25Cl2NOS/c25-22-12-7-13-23(26)21(22)16-24(20-10-5-2-6-11-20)29-18-27(14-15-28)17-19-8-3-1-4-9-19/h1-13,24,28H,14-18H2/t24-/m0/s1
InChIKeyQAWJDJGEWLFFHX-DEOSSOPVSA-N
XLogP6.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol (CID 143010826) is 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol is OCCN(CS[C@@H](Cc1c(Cl)cccc1Cl)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol?
The InChIKey is QAWJDJGEWLFFHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25Cl2NOS/c25-22-12-7-13-23(26)21(22)16-24(20-10-5-2-6-11-20)29-18-27(14-15-28)17-19-8-3-1-4-9-19/h1-13,24,28H,14-18H2/t24-/m0/s1.
What are the key properties of 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol?
2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol has a molecular weight of 446.44 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol is sourced from PubChem (CID 143010826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).