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

C22H20O2S — CID 59120740

IUPAC(2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILES[3H]Oc1ccc([C@H]2Oc3cc(C)ccc3S[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20O2S/c1-14-3-6-17(7-4-14)22-21(16-8-10-18(23)11-9-16)24-19-13-15(2)5-12-20(19)25-22/h3-13,21-23H,1-2H3/t21-,22+/m1/s1/i/hT
InChIKeyBPFQJGLETXRYSQ-KFVXEHIGSA-N
MW350.48 g/mol
LogP5.98
Rot. Bonds3

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

(2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59120740) has the molecular formula C22H20O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name(2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
PubChem CID59120740
Molecular FormulaC22H20O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name(2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILES[3H]Oc1ccc([C@H]2Oc3cc(C)ccc3S[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20O2S/c1-14-3-6-17(7-4-14)22-21(16-8-10-18(23)11-9-16)24-19-13-15(2)5-12-20(19)25-22/h3-13,21-23H,1-2H3/t21-,22+/m1/s1/i/hT
InChIKeyBPFQJGLETXRYSQ-KFVXEHIGSA-N
XLogP5.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (CID 59120740) is (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is [3H]Oc1ccc([C@H]2Oc3cc(C)ccc3S[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is BPFQJGLETXRYSQ-KFVXEHIGSA-N. The full InChI is InChI=1S/C22H20O2S/c1-14-3-6-17(7-4-14)22-21(16-8-10-18(23)11-9-16)24-19-13-15(2)5-12-20(19)25-22/h3-13,21-23H,1-2H3/t21-,22+/m1/s1/i/hT.
What are the key properties of (2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
(2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 350.48 g/mol, XLogP of 5.98, 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-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59120740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).