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

C21H18O3S — CID 59120744

IUPAC4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3cc(C)ccc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-13-2-11-18-19(12-13)25-21(15-5-9-17(23)10-6-15)20(24-18)14-3-7-16(22)8-4-14/h2-12,20-23H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyOGIBNFIAENGDRS-AQMSITOZSA-N
MW352.45 g/mol
LogP5.37
Rot. Bonds3

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

4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120744) has the molecular formula C21H18O3S and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120744
Molecular FormulaC21H18O3S
Molecular Weight352.45 g/mol
Exact Mass352.11
IUPAC Name4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3cc(C)ccc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-13-2-11-18-19(12-13)25-21(15-5-9-17(23)10-6-15)20(24-18)14-3-7-16(22)8-4-14/h2-12,20-23H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyOGIBNFIAENGDRS-AQMSITOZSA-N
XLogP5.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol with MolForge

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Related Compounds

4-{(2R,3S)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-3-yl}-phenol
CID 44309223
(2S,3R)-2-[4-(2-Dimethylamino-ethoxy)-phenyl]-3-(3-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
CID 44325613
2-(4-Methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol
CID 10517608
2-(4-Hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 11161281
2-(4-Hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 11299942
1,4-Benzoxathiin-7-ol, 2,3-dihydro-2-(4-methoxyphenyl)-
CID 11460016
4-(7-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)phenol
CID 24863523
4-(6-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)phenol
CID 90677222
4-(6-Methoxy-1,4-benzoxathiin-2-yl)phenol
CID 90677226
1-(10,10-Dioxophenoxathiin-2-yl)ethanol
CID 515171
2-Phenoxathiin-2-ylpropan-2-ol
CID 515181
1-Phenoxathiin-2-ylethanol
CID 515168

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120744) is 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is [3H]Oc1ccc([C@@H]2Sc3cc(C)ccc3O[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is OGIBNFIAENGDRS-AQMSITOZSA-N. The full InChI is InChI=1S/C21H18O3S/c1-13-2-11-18-19(12-13)25-21(15-5-9-17(23)10-6-15)20(24-18)14-3-7-16(22)8-4-14/h2-12,20-23H,1H3/t20-,21+/m1/s1/i/hT.
What are the key properties of 4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol has a molecular weight of 352.45 g/mol, XLogP of 5.37, 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-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).