4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol

C20H17Cl2NO2S — CID 69010914

IUPAC4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
SMILESOCc1cc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C20H17Cl2NO2S/c21-17-7-6-16(10-18(17)22)26-20-4-2-1-3-13(20)11-23-15-5-8-19(25)14(9-15)12-24/h1-10,23-25H,11-12H2
InChIKeyAPSOSKDPBQCRTI-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.95
Rot. Bonds6

About 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol

4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol (PubChem CID 69010914) has the molecular formula C20H17Cl2NO2S and a molecular weight of 406.33 g/mol. Its IUPAC name is 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
PubChem CID69010914
Molecular FormulaC20H17Cl2NO2S
Molecular Weight406.33 g/mol
Exact Mass405.04
IUPAC Name4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
SMILESOCc1cc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C20H17Cl2NO2S/c21-17-7-6-16(10-18(17)22)26-20-4-2-1-3-13(20)11-23-15-5-8-19(25)14(9-15)12-24/h1-10,23-25H,11-12H2
InChIKeyAPSOSKDPBQCRTI-UHFFFAOYSA-N
XLogP5.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.95
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 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol (CID 69010914) is 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol is OCc1cc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)ccc1O.
What is the InChIKey of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol?
The InChIKey is APSOSKDPBQCRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO2S/c21-17-7-6-16(10-18(17)22)26-20-4-2-1-3-13(20)11-23-15-5-8-19(25)14(9-15)12-24/h1-10,23-25H,11-12H2.
What are the key properties of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol?
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol has a molecular weight of 406.33 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 69010914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).