4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol

C21H19Cl2NO2S — CID 69009757

IUPAC4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol
SMILESCC(O)c1cc(Cl)cc(NCc2ccccc2Sc2ccccc2Cl)c1O
InChIInChI=1S/C21H19Cl2NO2S/c1-13(25)16-10-15(22)11-18(21(16)26)24-12-14-6-2-4-8-19(14)27-20-9-5-3-7-17(20)23/h2-11,13,24-26H,12H2,1H3
InChIKeyBGEAYQRROZRSIX-UHFFFAOYSA-N
MW420.36 g/mol
LogP6.52
Rot. Bonds6

About 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol

4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol (PubChem CID 69009757) has the molecular formula C21H19Cl2NO2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol
PubChem CID69009757
Molecular FormulaC21H19Cl2NO2S
Molecular Weight420.36 g/mol
Exact Mass419.05
IUPAC Name4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol
SMILESCC(O)c1cc(Cl)cc(NCc2ccccc2Sc2ccccc2Cl)c1O
InChIInChI=1S/C21H19Cl2NO2S/c1-13(25)16-10-15(22)11-18(21(16)26)24-12-14-6-2-4-8-19(14)27-20-9-5-3-7-17(20)23/h2-11,13,24-26H,12H2,1H3
InChIKeyBGEAYQRROZRSIX-UHFFFAOYSA-N
XLogP6.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol?
The IUPAC name of 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol (CID 69009757) is 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol.
What is the SMILES notation for 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol?
The canonical SMILES for 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol is CC(O)c1cc(Cl)cc(NCc2ccccc2Sc2ccccc2Cl)c1O.
What is the InChIKey of 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol?
The InChIKey is BGEAYQRROZRSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2S/c1-13(25)16-10-15(22)11-18(21(16)26)24-12-14-6-2-4-8-19(14)27-20-9-5-3-7-17(20)23/h2-11,13,24-26H,12H2,1H3.
What are the key properties of 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol?
4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol has a molecular weight of 420.36 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-(1-hydroxyethyl)phenol is sourced from PubChem (CID 69009757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).