1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone

C21H18ClNO2S — CID 69009640

IUPAC1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C21H18ClNO2S/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/h2-12,23,25H,13H2,1H3
InChIKeyPZAHBBFCDMUQCZ-UHFFFAOYSA-N
MW383.90 g/mol
LogP6.01
Rot. Bonds6

About 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone

1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone (PubChem CID 69009640) has the molecular formula C21H18ClNO2S and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone
PubChem CID69009640
Molecular FormulaC21H18ClNO2S
Molecular Weight383.90 g/mol
Exact Mass383.07
IUPAC Name1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C21H18ClNO2S/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/h2-12,23,25H,13H2,1H3
InChIKeyPZAHBBFCDMUQCZ-UHFFFAOYSA-N
XLogP6.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 56.01
H-Bond Donors ≤ 52
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 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone (CID 69009640) is 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone is CC(=O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O.
What is the InChIKey of 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone?
The InChIKey is PZAHBBFCDMUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2S/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/h2-12,23,25H,13H2,1H3.
What are the key properties of 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone?
1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone has a molecular weight of 383.90 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone is sourced from PubChem (CID 69009640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).