2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran

C16H13BrO2S — CID 139072598

IUPAC2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
SMILESCc1ccc2oc(-c3ccc(Br)cc3)c([S@@](C)=O)c2c1
InChIInChI=1S/C16H13BrO2S/c1-10-3-8-14-13(9-10)16(20(2)18)15(19-14)11-4-6-12(17)7-5-11/h3-9H,1-2H3/t20-/m1/s1
InChIKeyKQOSDJBEGSOJTF-HXUWFJFHSA-N
MW349.25 g/mol
LogP4.91
Rot. Bonds2

About 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran

2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran (PubChem CID 139072598) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
PubChem CID139072598
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Name2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
SMILESCc1ccc2oc(-c3ccc(Br)cc3)c([S@@](C)=O)c2c1
InChIInChI=1S/C16H13BrO2S/c1-10-3-8-14-13(9-10)16(20(2)18)15(19-14)11-4-6-12(17)7-5-11/h3-9H,1-2H3/t20-/m1/s1
InChIKeyKQOSDJBEGSOJTF-HXUWFJFHSA-N
XLogP4.91
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139073449
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
2-(4-fluorophenyl)-5-iodo-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139078206
5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139086289
1-bromo-4-methylbenzene;methylsulfinylmethane
CID 68778706
2-(4-fluorophenyl)-3-methylsulfinyl-1-benzofuran
CID 90888389
2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91513407
5-fluoro-2-(3-fluorophenyl)-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139087024
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066
7-bromo-2-methyldibenzofuran
CID 142427198
7-[(R)-methylsulfinyl]-6-phenylfuro[2,3-f][1,3]benzodioxole
CID 139071244
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran?
The IUPAC name of 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran (CID 139072598) is 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran.
What is the SMILES notation for 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran?
The canonical SMILES for 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran is Cc1ccc2oc(-c3ccc(Br)cc3)c([S@@](C)=O)c2c1.
What is the InChIKey of 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran?
The InChIKey is KQOSDJBEGSOJTF-HXUWFJFHSA-N. The full InChI is InChI=1S/C16H13BrO2S/c1-10-3-8-14-13(9-10)16(20(2)18)15(19-14)11-4-6-12(17)7-5-11/h3-9H,1-2H3/t20-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran?
2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran has a molecular weight of 349.25 g/mol, XLogP of 4.91, 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-methyl-3-[(R)-methylsulfinyl]-1-benzofuran is sourced from PubChem (CID 139072598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).