5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran

C15H11BrO2S — CID 139072564

IUPAC5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran
SMILESCc1oc2ccc(Br)cc2c1[S@@](=O)c1ccccc1
InChIInChI=1S/C15H11BrO2S/c1-10-15(19(17)12-5-3-2-4-6-12)13-9-11(16)7-8-14(13)18-10/h2-9H,1H3/t19-/m0/s1
InChIKeyLBABDKCLBRHCTG-IBGZPJMESA-N
MW335.22 g/mol
LogP4.67
Rot. Bonds2

About 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran

5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran (PubChem CID 139072564) has the molecular formula C15H11BrO2S and a molecular weight of 335.22 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran
PubChem CID139072564
Molecular FormulaC15H11BrO2S
Molecular Weight335.22 g/mol
Exact Mass333.97
IUPAC Name5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran
SMILESCc1oc2ccc(Br)cc2c1[S@@](=O)c1ccccc1
InChIInChI=1S/C15H11BrO2S/c1-10-15(19(17)12-5-3-2-4-6-12)13-9-11(16)7-8-14(13)18-10/h2-9H,1H3/t19-/m0/s1
InChIKeyLBABDKCLBRHCTG-IBGZPJMESA-N
XLogP4.67
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
CID 123511581
3-(benzenesulfinyl)-2,5,7-trimethyl-1-benzofuran
CID 90983368
3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran
CID 139079051
5-cyclohexyl-3-[(R)-(3-fluorophenyl)sulfinyl]-2-methyl-1-benzofuran
CID 139085700
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
6-bromo-3-methyl-1-phenylchromeno[3,2-d]pyrazol-4-one
CID 10383537
5-bromo-2,4,6-trimethyl-3-[(R)-(3-methylphenyl)sulfinyl]-1-benzofuran
CID 139086448
8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one
CID 14873174
2-bromo-8-(3-phenylphenyl)dibenzofuran
CID 90250557
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran?
The IUPAC name of 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran (CID 139072564) is 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran.
What is the SMILES notation for 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran?
The canonical SMILES for 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran is Cc1oc2ccc(Br)cc2c1[S@@](=O)c1ccccc1.
What is the InChIKey of 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran?
The InChIKey is LBABDKCLBRHCTG-IBGZPJMESA-N. The full InChI is InChI=1S/C15H11BrO2S/c1-10-15(19(17)12-5-3-2-4-6-12)13-9-11(16)7-8-14(13)18-10/h2-9H,1H3/t19-/m0/s1.
What are the key properties of 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran?
5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran has a molecular weight of 335.22 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran is sourced from PubChem (CID 139072564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).