3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol

C20H19NO2S — CID 97236714

IUPAC3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol
SMILESO=[S@](Cc1cccc(NCc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C20H19NO2S/c22-19-9-5-6-16(13-19)14-21-18-8-4-7-17(12-18)15-24(23)20-10-2-1-3-11-20/h1-13,21-22H,14-15H2/t24-/m1/s1
InChIKeyVIMKJLVCCJWBOL-XMMPIXPASA-N
MW337.44 g/mol
LogP4.31
Rot. Bonds6

About 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol

3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol (PubChem CID 97236714) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol.

Molecular Properties

Compound Name3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol
PubChem CID97236714
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol
SMILESO=[S@](Cc1cccc(NCc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C20H19NO2S/c22-19-9-5-6-16(13-19)14-21-18-8-4-7-17(12-18)15-24(23)20-10-2-1-3-11-20/h1-13,21-22H,14-15H2/t24-/m1/s1
InChIKeyVIMKJLVCCJWBOL-XMMPIXPASA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
3-[(naphthalen-2-ylamino)methyl]phenol
CID 43680286
5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119133863
N-[3-[(3-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 28731454
2-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpentanamide
CID 119789921
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
5-[(3-hydroxyphenyl)methylamino]-2-methylphenol
CID 22983329
N-[2-chloro-4-[(3-hydroxyphenyl)methylamino]phenyl]acetamide
CID 43690205
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
3-(2-phenylethylamino)phenol
CID 28722392
3-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682648

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol?
The IUPAC name of 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol (CID 97236714) is 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol.
What is the SMILES notation for 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol?
The canonical SMILES for 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol is O=[S@](Cc1cccc(NCc2cccc(O)c2)c1)c1ccccc1.
What is the InChIKey of 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol?
The InChIKey is VIMKJLVCCJWBOL-XMMPIXPASA-N. The full InChI is InChI=1S/C20H19NO2S/c22-19-9-5-6-16(13-19)14-21-18-8-4-7-17(12-18)15-24(23)20-10-2-1-3-11-20/h1-13,21-22H,14-15H2/t24-/m1/s1.
What are the key properties of 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol?
3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol has a molecular weight of 337.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 97236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).