5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran

C17H15IO2S — CID 139086289

IUPAC5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran
SMILESCc1ccc(-c2oc3c(C)cc(I)cc3c2[S@](C)=O)cc1
InChIInChI=1S/C17H15IO2S/c1-10-4-6-12(7-5-10)16-17(21(3)19)14-9-13(18)8-11(2)15(14)20-16/h4-9H,1-3H3/t21-/m0/s1
InChIKeyCZRGKOILWSFZPN-NRFANRHFSA-N
MW410.28 g/mol
LogP5.06
Rot. Bonds2

About 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran

5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran (PubChem CID 139086289) has the molecular formula C17H15IO2S and a molecular weight of 410.28 g/mol. Its IUPAC name is 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran.

Molecular Properties

Compound Name5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran
PubChem CID139086289
Molecular FormulaC17H15IO2S
Molecular Weight410.28 g/mol
Exact Mass409.98
IUPAC Name5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran
SMILESCc1ccc(-c2oc3c(C)cc(I)cc3c2[S@](C)=O)cc1
InChIInChI=1S/C17H15IO2S/c1-10-4-6-12(7-5-10)16-17(21(3)19)14-9-13(18)8-11(2)15(14)20-16/h4-9H,1-3H3/t21-/m0/s1
InChIKeyCZRGKOILWSFZPN-NRFANRHFSA-N
XLogP5.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139073449
2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran
CID 139080415
3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
CID 123632211
2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139072598
2-(4-fluorophenyl)-5-iodo-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139078206
5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran
CID 123689124
2-(4-fluorophenyl)-3-methylsulfinyl-1-benzofuran
CID 90888389
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran
CID 91370603
3-(benzenesulfinyl)-2,5,7-trimethyl-1-benzofuran
CID 90983368
1,3,5-trimethyl-2-[(R)-methylsulfinyl]benzene
CID 14433886
7-[(R)-methylsulfinyl]-6-phenylfuro[2,3-f][1,3]benzodioxole
CID 139071244

Frequently Asked Questions

What is the IUPAC name of 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran?
The IUPAC name of 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran (CID 139086289) is 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran.
What is the SMILES notation for 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran?
The canonical SMILES for 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran is Cc1ccc(-c2oc3c(C)cc(I)cc3c2[S@](C)=O)cc1.
What is the InChIKey of 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran?
The InChIKey is CZRGKOILWSFZPN-NRFANRHFSA-N. The full InChI is InChI=1S/C17H15IO2S/c1-10-4-6-12(7-5-10)16-17(21(3)19)14-9-13(18)8-11(2)15(14)20-16/h4-9H,1-3H3/t21-/m0/s1.
What are the key properties of 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran?
5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran has a molecular weight of 410.28 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-methyl-2-(4-methylphenyl)-3-[(S)-methylsulfinyl]-1-benzofuran is sourced from PubChem (CID 139086289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).