(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine

C21H18O2S — CID 59120761

IUPAC(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILES[3H]Oc1ccc([C@H]2Oc3cc(C)ccc3S[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H18O2S/c1-14-7-12-19-18(13-14)23-20(15-8-10-17(22)11-9-15)21(24-19)16-5-3-2-4-6-16/h2-13,20-22H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyUNRGXQIFVLFTAA-AQMSITOZSA-N
MW336.45 g/mol
LogP5.67
Rot. Bonds3

About (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine

(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59120761) has the molecular formula C21H18O2S and a molecular weight of 336.45 g/mol. Its IUPAC name is (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
PubChem CID59120761
Molecular FormulaC21H18O2S
Molecular Weight336.45 g/mol
Exact Mass336.11
IUPAC Name(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILES[3H]Oc1ccc([C@H]2Oc3cc(C)ccc3S[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H18O2S/c1-14-7-12-19-18(13-14)23-20(15-8-10-17(22)11-9-15)21(24-19)16-5-3-2-4-6-16/h2-13,20-22H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyUNRGXQIFVLFTAA-AQMSITOZSA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 3073724
(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-Hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
CID 90677221
4-(6-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)phenol
CID 90677222
4-(6-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
CID 90677223
2-Phenoxathiin-2-ylpropan-2-ol
CID 515181
1-Phenoxathiin-2-ylethanol
CID 515168

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (CID 59120761) is (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is [3H]Oc1ccc([C@H]2Oc3cc(C)ccc3S[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is UNRGXQIFVLFTAA-AQMSITOZSA-N. The full InChI is InChI=1S/C21H18O2S/c1-14-7-12-19-18(13-14)23-20(15-8-10-17(22)11-9-15)21(24-19)16-5-3-2-4-6-16/h2-13,20-22H,1H3/t20-,21+/m1/s1/i/hT.
What are the key properties of (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 336.45 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59120761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).