1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one

C13H10ClIOS — CID 107607464

IUPAC1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc(I)cc2Cl)s1
InChIInChI=1S/C13H10ClIOS/c1-2-11(16)13-6-5-12(17-13)9-4-3-8(15)7-10(9)14/h3-7H,2H2,1H3
InChIKeyCSNSQCGVBQSQBK-UHFFFAOYSA-N
MW376.65 g/mol
LogP5.27
Rot. Bonds3

About 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one

1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one (PubChem CID 107607464) has the molecular formula C13H10ClIOS and a molecular weight of 376.65 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one
PubChem CID107607464
Molecular FormulaC13H10ClIOS
Molecular Weight376.65 g/mol
Exact Mass375.92
IUPAC Name1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc(I)cc2Cl)s1
InChIInChI=1S/C13H10ClIOS/c1-2-11(16)13-6-5-12(17-13)9-4-3-8(15)7-10(9)14/h3-7H,2H2,1H3
InChIKeyCSNSQCGVBQSQBK-UHFFFAOYSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 55.27
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 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one (CID 107607464) is 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one is CCC(=O)c1ccc(-c2ccc(I)cc2Cl)s1.
What is the InChIKey of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one?
The InChIKey is CSNSQCGVBQSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIOS/c1-2-11(16)13-6-5-12(17-13)9-4-3-8(15)7-10(9)14/h3-7H,2H2,1H3.
What are the key properties of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one?
1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one has a molecular weight of 376.65 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 107607464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).