(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine

C21H17ClO2S — CID 59120719

IUPAC(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILES[3H]Oc1ccc([C@H]2Oc3cc(Cl)c(C)cc3S[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H17ClO2S/c1-13-11-19-18(12-17(13)22)24-20(14-7-9-16(23)10-8-14)21(25-19)15-5-3-2-4-6-15/h2-12,20-21,23H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyIXGAROJOMKZXQJ-AQMSITOZSA-N
MW370.89 g/mol
LogP6.32
Rot. Bonds3

About (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine

(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59120719) has the molecular formula C21H17ClO2S and a molecular weight of 370.89 g/mol. Its IUPAC name is (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
PubChem CID59120719
Molecular FormulaC21H17ClO2S
Molecular Weight370.89 g/mol
Exact Mass370.07
IUPAC Name(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILES[3H]Oc1ccc([C@H]2Oc3cc(Cl)c(C)cc3S[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H17ClO2S/c1-13-11-19-18(12-17(13)22)24-20(14-7-9-16(23)10-8-14)21(25-19)15-5-3-2-4-6-15/h2-12,20-21,23H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyIXGAROJOMKZXQJ-AQMSITOZSA-N
XLogP6.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110789
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172443928
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172461755
[4-(4-Chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol
CID 154718819
1,3,7-Trichloro-8-(methoxymethyl)phenoxathiine
CID 19906843
4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120744
(2R,3S)-5-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120753
(2R,3S)-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120759
(2R,3S)-5-chloro-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120760
(2R,3S)-7-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120761
4-[(2R,3S)-6,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120762
4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120765

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine (CID 59120719) is (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is [3H]Oc1ccc([C@H]2Oc3cc(Cl)c(C)cc3S[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is IXGAROJOMKZXQJ-AQMSITOZSA-N. The full InChI is InChI=1S/C21H17ClO2S/c1-13-11-19-18(12-17(13)22)24-20(14-7-9-16(23)10-8-14)21(25-19)15-5-3-2-4-6-15/h2-12,20-21,23H,1H3/t20-,21+/m1/s1/i/hT.
What are the key properties of (2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
(2R,3S)-7-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)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59120719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).