5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran

C17H14ClIOS — CID 91370603

IUPAC5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran
SMILESCCSc1c(-c2ccc(I)cc2)oc2c(C)cc(Cl)cc12
InChIInChI=1S/C17H14ClIOS/c1-3-21-17-14-9-12(18)8-10(2)15(14)20-16(17)11-4-6-13(19)7-5-11/h4-9H,3H2,1-2H3
InChIKeyQLFODTZSDHKHOI-UHFFFAOYSA-N
MW428.72 g/mol
LogP6.78
Rot. Bonds3

About 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran

5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran (PubChem CID 91370603) has the molecular formula C17H14ClIOS and a molecular weight of 428.72 g/mol. Its IUPAC name is 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran.

Molecular Properties

Compound Name5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran
PubChem CID91370603
Molecular FormulaC17H14ClIOS
Molecular Weight428.72 g/mol
Exact Mass427.95
IUPAC Name5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran
SMILESCCSc1c(-c2ccc(I)cc2)oc2c(C)cc(Cl)cc12
InChIInChI=1S/C17H14ClIOS/c1-3-21-17-14-9-12(18)8-10(2)15(14)20-16(17)11-4-6-13(19)7-5-11/h4-9H,3H2,1-2H3
InChIKeyQLFODTZSDHKHOI-UHFFFAOYSA-N
XLogP6.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran?
The IUPAC name of 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran (CID 91370603) is 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran.
What is the SMILES notation for 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran?
The canonical SMILES for 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran is CCSc1c(-c2ccc(I)cc2)oc2c(C)cc(Cl)cc12.
What is the InChIKey of 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran?
The InChIKey is QLFODTZSDHKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIOS/c1-3-21-17-14-9-12(18)8-10(2)15(14)20-16(17)11-4-6-13(19)7-5-11/h4-9H,3H2,1-2H3.
What are the key properties of 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran?
5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran has a molecular weight of 428.72 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethylsulfanyl-2-(4-iodophenyl)-7-methyl-1-benzofuran is sourced from PubChem (CID 91370603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).