2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol

C20H18ClNO2S — CID 69008982

IUPAC2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol
SMILESOCc1cccc(NCc2ccccc2Sc2cccc(Cl)c2)c1O
InChIInChI=1S/C20H18ClNO2S/c21-16-7-4-8-17(11-16)25-19-10-2-1-5-14(19)12-22-18-9-3-6-15(13-23)20(18)24/h1-11,22-24H,12-13H2
InChIKeyZWEJDFWZSBNQAV-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.30
Rot. Bonds6

About 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol

2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol (PubChem CID 69008982) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol
PubChem CID69008982
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Name2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol
SMILESOCc1cccc(NCc2ccccc2Sc2cccc(Cl)c2)c1O
InChIInChI=1S/C20H18ClNO2S/c21-16-7-4-8-17(11-16)25-19-10-2-1-5-14(19)12-22-18-9-3-6-15(13-23)20(18)24/h1-11,22-24H,12-13H2
InChIKeyZWEJDFWZSBNQAV-UHFFFAOYSA-N
XLogP5.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid
CID 160727249
2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 161445343
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol
CID 160597287
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
CID 69009203
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010914
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 58828939
2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-nitrosophenol
CID 142879648
N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69011245
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol?
The IUPAC name of 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol (CID 69008982) is 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol?
The canonical SMILES for 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol is OCc1cccc(NCc2ccccc2Sc2cccc(Cl)c2)c1O.
What is the InChIKey of 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol?
The InChIKey is ZWEJDFWZSBNQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c21-16-7-4-8-17(11-16)25-19-10-2-1-5-14(19)12-22-18-9-3-6-15(13-23)20(18)24/h1-11,22-24H,12-13H2.
What are the key properties of 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol?
2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol has a molecular weight of 371.89 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol is sourced from PubChem (CID 69008982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).