4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

C22H20O3S — CID 59120762

IUPAC4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3cc(C)c(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-13-11-19-20(12-14(13)2)26-22(16-5-9-18(24)10-6-16)21(25-19)15-3-7-17(23)8-4-15/h3-12,21-24H,1-2H3/t21-,22+/m1/s1/i/hT
InChIKeyXNGLGFLFYAAZEB-KFVXEHIGSA-N
MW366.47 g/mol
LogP5.68
Rot. Bonds3

About 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120762) has the molecular formula C22H20O3S and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120762
Molecular FormulaC22H20O3S
Molecular Weight366.47 g/mol
Exact Mass366.12
IUPAC Name4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3cc(C)c(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-13-11-19-20(12-14(13)2)26-22(16-5-9-18(24)10-6-16)21(25-19)15-3-7-17(23)8-4-15/h3-12,21-24H,1-2H3/t21-,22+/m1/s1/i/hT
InChIKeyXNGLGFLFYAAZEB-KFVXEHIGSA-N
XLogP5.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)phenol
CID 90677222
2-Phenoxathiin-2-ylpropan-2-ol
CID 515181
1-Phenoxathiin-2-ylethanol
CID 515168
1-Phenoxathiin-2-ylpropan-1-ol
CID 515180
1-[8-(1-Hydroxyethyl)phenoxathiin-2-yl]ethanol
CID 515188
1,4-Benzoxathiin-6-ol, 2,3-dihydro-2-(4-methoxyphenyl)-
CID 11300304
2-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 21570703
(2S,3R,4S,5R)-2-(3-propylsulfanylnaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 44434410
9-methoxy-6-(4-methylsulfanylphenyl)-6H-benzo[c]chromene
CID 162643635
6-phenyl-5-[4-[5-[4-(trifluoromethyl)phenyl]sulfanylpentoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 21868829
4-[5-Fluoro-6-(methoxymethoxy)-3-[3-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 21884670
4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120752

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120762) is 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is [3H]Oc1ccc([C@@H]2Sc3cc(C)c(C)cc3O[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is XNGLGFLFYAAZEB-KFVXEHIGSA-N. The full InChI is InChI=1S/C22H20O3S/c1-13-11-19-20(12-14(13)2)26-22(16-5-9-18(24)10-6-16)21(25-19)15-3-7-17(23)8-4-15/h3-12,21-24H,1-2H3/t21-,22+/m1/s1/i/hT.
What are the key properties of 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol has a molecular weight of 366.47 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).