(2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine

C21H17ClO2S — CID 59120753

About (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine

(2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59120753) has the molecular formula C21H17ClO2S and a molecular weight of 370.89 g/mol. Its IUPAC name is (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

• Compound Name: (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
• PubChem CID: 59120753
• Molecular Formula: C21H17ClO2S
• Molecular Weight: 370.89 g/mol
• Exact Mass: 370.07
• IUPAC Name: (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
• SMILES: [3H]Oc1ccc([C@H]2Oc3ccc(C)c(Cl)c3S[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C21H17ClO2S/c1-13-7-12-17-21(18(13)22)25-20(15-5-3-2-4-6-15)19(24-17)14-8-10-16(23)11-9-14/h2-12,19-20,23H,1H3/t19-,20+/m1/s1/i/hT
• InChIKey: WPDHBKROLUVTKD-GKRQWCMBSA-N
• XLogP: 6.32
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.89
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?

The IUPAC name of (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (CID 59120753) is (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.

What is the SMILES notation for (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?

The canonical SMILES for (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is [3H]Oc1ccc([C@H]2Oc3ccc(C)c(Cl)c3S[C@H]2c2ccccc2)cc1.

What is the InChIKey of (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?

The InChIKey is WPDHBKROLUVTKD-GKRQWCMBSA-N. The full InChI is InChI=1S/C21H17ClO2S/c1-13-7-12-17-21(18(13)22)25-20(15-5-3-2-4-6-15)19(24-17)14-8-10-16(23)11-9-14/h2-12,19-20,23H,1H3/t19-,20+/m1/s1/i/hT.

What are the key properties of (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?

(2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 370.89 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59120753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).