(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol

C31H39NO4S — CID 142823258

IUPAC(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
SMILESCC1CCCCN(C(C)COc2ccc([C@H]3CSc4cc(O)ccc4O3)cc2)CC1.Oc1ccccc1
InChIInChI=1S/C25H33NO3S.C6H6O/c1-18-5-3-4-13-26(14-12-18)19(2)16-28-22-9-6-20(7-10-22)24-17-30-25-15-21(27)8-11-23(25)29-24;7-6-4-2-1-3-5-6/h6-11,15,18-19,24,27H,3-5,12-14,16-17H2,1-2H3;1-5,7H/t18?,19?,24-;/m1./s1
InChIKeyHQGDGJRGIGTKNI-UJYQZSORSA-N
MW521.72 g/mol
LogP7.29
Rot. Bonds5

About (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol

(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol (PubChem CID 142823258) has the molecular formula C31H39NO4S and a molecular weight of 521.72 g/mol. Its IUPAC name is (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol.

Molecular Properties

Compound Name(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
PubChem CID142823258
Molecular FormulaC31H39NO4S
Molecular Weight521.72 g/mol
Exact Mass521.26
IUPAC Name(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
SMILESCC1CCCCN(C(C)COc2ccc([C@H]3CSc4cc(O)ccc4O3)cc2)CC1.Oc1ccccc1
InChIInChI=1S/C25H33NO3S.C6H6O/c1-18-5-3-4-13-26(14-12-18)19(2)16-28-22-9-6-20(7-10-22)24-17-30-25-15-21(27)8-11-23(25)29-24;7-6-4-2-1-3-5-6/h6-11,15,18-19,24,27H,3-5,12-14,16-17H2,1-2H3;1-5,7H/t18?,19?,24-;/m1./s1
InChIKeyHQGDGJRGIGTKNI-UJYQZSORSA-N
XLogP7.29
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142819090
(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142818557
(2S)-2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 102374647
(3R)-1-[(2S)-1-[4-(2H-chromen-2-yl)phenoxy]propan-2-yl]-3-methylpyrrolidine
CID 123754108
4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
CID 126635973
(2R)-3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 174685794
2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol
CID 142823270
(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 70849523
3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54767430
(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 11988846
3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol
CID 89496758
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?
The IUPAC name of (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol (CID 142823258) is (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol.
What is the SMILES notation for (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?
The canonical SMILES for (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol is CC1CCCCN(C(C)COc2ccc([C@H]3CSc4cc(O)ccc4O3)cc2)CC1.Oc1ccccc1.
What is the InChIKey of (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?
The InChIKey is HQGDGJRGIGTKNI-UJYQZSORSA-N. The full InChI is InChI=1S/C25H33NO3S.C6H6O/c1-18-5-3-4-13-26(14-12-18)19(2)16-28-22-9-6-20(7-10-22)24-17-30-25-15-21(27)8-11-23(25)29-24;7-6-4-2-1-3-5-6/h6-11,15,18-19,24,27H,3-5,12-14,16-17H2,1-2H3;1-5,7H/t18?,19?,24-;/m1./s1.
What are the key properties of (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?
(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol has a molecular weight of 521.72 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol is sourced from PubChem (CID 142823258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).