5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran

C18H17BrO2S — CID 139086448

IUPAC5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran
SMILESCc1cccc([S@@](=O)c2c(C)oc3cc(C)c(Br)c(C)c23)c1
InChIInChI=1S/C18H17BrO2S/c1-10-6-5-7-14(8-10)22(20)18-13(4)21-15-9-11(2)17(19)12(3)16(15)18/h5-9H,1-4H3/t22-/m1/s1
InChIKeyVSNGKCCPYXSPMA-JOCHJYFZSA-N
MW377.30 g/mol
LogP5.60
Rot. Bonds2

About 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran

5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran (PubChem CID 139086448) has the molecular formula C18H17BrO2S and a molecular weight of 377.30 g/mol. Its IUPAC name is 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran
PubChem CID139086448
Molecular FormulaC18H17BrO2S
Molecular Weight377.30 g/mol
Exact Mass376.01
IUPAC Name5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran
SMILESCc1cccc([S@@](=O)c2c(C)oc3cc(C)c(Br)c(C)c23)c1
InChIInChI=1S/C18H17BrO2S/c1-10-6-5-7-14(8-10)22(20)18-13(4)21-15-9-11(2)17(19)12(3)16(15)18/h5-9H,1-4H3/t22-/m1/s1
InChIKeyVSNGKCCPYXSPMA-JOCHJYFZSA-N
XLogP5.60
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran
CID 139072564
3-(benzenesulfinyl)-2,5,7-trimethyl-1-benzofuran
CID 90983368
5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile
CID 107726145
1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene
CID 134935462
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
1-methyl-3-(trifluoromethylsulfinyl)benzene
CID 54257585
2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid
CID 107725443
methyl-methylidene-(3-methylphenyl)-λ4-sulfane
CID 88589966
N-[2-amino-5-(3-methylphenyl)sulfinylphenyl]acetamide
CID 70626305
N-methyl-2-(3-methylphenyl)sulfinylethanamine
CID 64655016
3-(3-methylphenyl)sulfonylphenol
CID 134285490
N-ethyl-1-(3-methylphenyl)sulfinylpropan-2-amine
CID 64656239

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran?
The IUPAC name of 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran (CID 139086448) is 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran.
What is the SMILES notation for 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran?
The canonical SMILES for 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran is Cc1cccc([S@@](=O)c2c(C)oc3cc(C)c(Br)c(C)c23)c1.
What is the InChIKey of 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran?
The InChIKey is VSNGKCCPYXSPMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C18H17BrO2S/c1-10-6-5-7-14(8-10)22(20)18-13(4)21-15-9-11(2)17(19)12(3)16(15)18/h5-9H,1-4H3/t22-/m1/s1.
What are the key properties of 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran?
5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran has a molecular weight of 377.30 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran is sourced from PubChem (CID 139086448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).