butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

C15H17IO3S — CID 90968405

IUPACbutyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCCCCOC(=O)Cc1oc2ccc(I)cc2c1SC
InChIInChI=1S/C15H17IO3S/c1-3-4-7-18-14(17)9-13-15(20-2)11-8-10(16)5-6-12(11)19-13/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyUJSJVIOGULFNHM-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.65
Rot. Bonds6

About butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (PubChem CID 90968405) has the molecular formula C15H17IO3S and a molecular weight of 404.27 g/mol. Its IUPAC name is butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
PubChem CID90968405
Molecular FormulaC15H17IO3S
Molecular Weight404.27 g/mol
Exact Mass403.99
IUPAC Namebutyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCCCCOC(=O)Cc1oc2ccc(I)cc2c1SC
InChIInChI=1S/C15H17IO3S/c1-3-4-7-18-14(17)9-13-15(20-2)11-8-10(16)5-6-12(11)19-13/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyUJSJVIOGULFNHM-UHFFFAOYSA-N
XLogP4.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90818892
ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91427944
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139076122
propyl 2-(3-iodophenyl)acetate
CID 139697967
butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
CID 121230787
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
butyl 2-(2-amino-5-methylphenyl)acetate
CID 99991630
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The IUPAC name of butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (CID 90968405) is butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is CCCCOC(=O)Cc1oc2ccc(I)cc2c1SC.
What is the InChIKey of butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The InChIKey is UJSJVIOGULFNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO3S/c1-3-4-7-18-14(17)9-13-15(20-2)11-8-10(16)5-6-12(11)19-13/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate has a molecular weight of 404.27 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 90968405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).