2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran

C17H15BrO2S — CID 139073449

IUPAC2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran
SMILESCc1cc(C)c2oc(-c3ccc(Br)cc3)c([S@@](C)=O)c2c1
InChIInChI=1S/C17H15BrO2S/c1-10-8-11(2)15-14(9-10)17(21(3)19)16(20-15)12-4-6-13(18)7-5-12/h4-9H,1-3H3/t21-/m1/s1
InChIKeyNESZRHMALJFWKU-OAQYLSRUSA-N
MW363.28 g/mol
LogP5.22
Rot. Bonds2

About 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran

2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran (PubChem CID 139073449) has the molecular formula C17H15BrO2S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran
PubChem CID139073449
Molecular FormulaC17H15BrO2S
Molecular Weight363.28 g/mol
Exact Mass362.00
IUPAC Name2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran
SMILESCc1cc(C)c2oc(-c3ccc(Br)cc3)c([S@@](C)=O)c2c1
InChIInChI=1S/C17H15BrO2S/c1-10-8-11(2)15-14(9-10)17(21(3)19)16(20-15)12-4-6-13(18)7-5-12/h4-9H,1-3H3/t21-/m1/s1
InChIKeyNESZRHMALJFWKU-OAQYLSRUSA-N
XLogP5.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139072598
5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139086289
3-(benzenesulfinyl)-2,5,7-trimethyl-1-benzofuran
CID 90983368
1,3,5-trimethyl-2-[(R)-methylsulfinyl]benzene
CID 14433886
1-bromo-4-methylbenzene;methylsulfinylmethane
CID 68778706
2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran
CID 139080415
2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid
CID 71266573
2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one
CID 82046563
N-(4-bromophenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108786947
1-(4-bromophenyl)-5,7-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880992
2-[6,8-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 1409338
2-(4-bromophenyl)-3,4-dimethylfuran
CID 132507630

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran?
The IUPAC name of 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran (CID 139073449) is 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran.
What is the SMILES notation for 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran?
The canonical SMILES for 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran is Cc1cc(C)c2oc(-c3ccc(Br)cc3)c([S@@](C)=O)c2c1.
What is the InChIKey of 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran?
The InChIKey is NESZRHMALJFWKU-OAQYLSRUSA-N. The full InChI is InChI=1S/C17H15BrO2S/c1-10-8-11(2)15-14(9-10)17(21(3)19)16(20-15)12-4-6-13(18)7-5-12/h4-9H,1-3H3/t21-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran?
2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran has a molecular weight of 363.28 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran is sourced from PubChem (CID 139073449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).