5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran

C15H14ClIOS — CID 79683676

IUPAC5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3csc(I)c3)ccc2O1
InChIInChI=1S/C15H14ClIOS/c1-15(2)7-10-5-9(3-4-12(10)18-15)14(16)11-6-13(17)19-8-11/h3-6,8,14H,7H2,1-2H3
InChIKeyINHNYZYMNAFRHV-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.39
Rot. Bonds2

About 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 79683676) has the molecular formula C15H14ClIOS and a molecular weight of 404.70 g/mol. Its IUPAC name is 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID79683676
Molecular FormulaC15H14ClIOS
Molecular Weight404.70 g/mol
Exact Mass403.95
IUPAC Name5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3csc(I)c3)ccc2O1
InChIInChI=1S/C15H14ClIOS/c1-15(2)7-10-5-9(3-4-12(10)18-15)14(16)11-6-13(17)19-8-11/h3-6,8,14H,7H2,1-2H3
InChIKeyINHNYZYMNAFRHV-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-5-yl)-(5-iodothiophen-3-yl)methanol
CID 79683741
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447977
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
5-[chloro-(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447745
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077
5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
CID 55061822
5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447348
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 80642395
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447881
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 79683676) is 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)c3csc(I)c3)ccc2O1.
What is the InChIKey of 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is INHNYZYMNAFRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIOS/c1-15(2)7-10-5-9(3-4-12(10)18-15)14(16)11-6-13(17)19-8-11/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 404.70 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 79683676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).