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

C21H20ClNO2S — CID 69014353

IUPAC2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol
SMILESCC(O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C21H20ClNO2S/c1-14(24)18-11-16(12-19(22)21(18)25)23-13-15-7-5-6-10-20(15)26-17-8-3-2-4-9-17/h2-12,14,23-25H,13H2,1H3
InChIKeyGUBRKZOHTDXENQ-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.86
Rot. Bonds6

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

2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol (PubChem CID 69014353) has the molecular formula C21H20ClNO2S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol.

Molecular Properties

Compound Name2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol
PubChem CID69014353
Molecular FormulaC21H20ClNO2S
Molecular Weight385.92 g/mol
Exact Mass385.09
IUPAC Name2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol
SMILESCC(O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C21H20ClNO2S/c1-14(24)18-11-16(12-19(22)21(18)25)23-13-15-7-5-6-10-20(15)26-17-8-3-2-4-9-17/h2-12,14,23-25H,13H2,1H3
InChIKeyGUBRKZOHTDXENQ-UHFFFAOYSA-N
XLogP5.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
The IUPAC name of 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol (CID 69014353) is 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol.
What is the SMILES notation for 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
The canonical SMILES for 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol is CC(O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
The InChIKey is GUBRKZOHTDXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S/c1-14(24)18-11-16(12-19(22)21(18)25)23-13-15-7-5-6-10-20(15)26-17-8-3-2-4-9-17/h2-12,14,23-25H,13H2,1H3.
What are the key properties of 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol has a molecular weight of 385.92 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-hydroxyethyl)-4-[(2-phenylsulfanylphenyl)methylamino]phenol is sourced from PubChem (CID 69014353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).