4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

C21H17ClO3S — CID 59120765

IUPAC4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3cc(Cl)c(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17ClO3S/c1-12-10-18-19(11-17(12)22)26-21(14-4-8-16(24)9-5-14)20(25-18)13-2-6-15(23)7-3-13/h2-11,20-21,23-24H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyCRTUNVPKBXJQPB-AQMSITOZSA-N
MW386.89 g/mol
LogP6.03
Rot. Bonds3

About 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120765) has the molecular formula C21H17ClO3S and a molecular weight of 386.89 g/mol. Its IUPAC name is 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120765
Molecular FormulaC21H17ClO3S
Molecular Weight386.89 g/mol
Exact Mass386.07
IUPAC Name4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3cc(Cl)c(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17ClO3S/c1-12-10-18-19(11-17(12)22)26-21(14-4-8-16(24)9-5-14)20(25-18)13-2-6-15(23)7-3-13/h2-11,20-21,23-24H,1H3/t20-,21+/m1/s1/i/hT
InChIKeyCRTUNVPKBXJQPB-AQMSITOZSA-N
XLogP6.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,3S)-3-(4-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120752
1-Chloro-9-hydroxy-4-propoxythioxanthene
CID 18791153
(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120719
4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120724
(2R,3S)-7-methyl-3-(4-methylphenyl)-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120740
4-[(2R,3S)-6-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120744
4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
CID 59120751
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120765) is 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is [3H]Oc1ccc([C@@H]2Sc3cc(Cl)c(C)cc3O[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is CRTUNVPKBXJQPB-AQMSITOZSA-N. The full InChI is InChI=1S/C21H17ClO3S/c1-12-10-18-19(11-17(12)22)26-21(14-4-8-16(24)9-5-14)20(25-18)13-2-6-15(23)7-3-13/h2-11,20-21,23-24H,1H3/t20-,21+/m1/s1/i/hT.
What are the key properties of 4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-6-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol has a molecular weight of 386.89 g/mol, XLogP of 6.03, 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-chloro-7-methyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).