4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid

C12H10Cl2INO3S — CID 78979467

IUPAC4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H10Cl2INO3S/c13-6-3-7(10(15)8(14)4-6)11(17)16-1-2-20-5-9(16)12(18)19/h3-4,9H,1-2,5H2,(H,18,19)
InChIKeyNJQAWQHBXLMUKA-UHFFFAOYSA-N
MW446.09 g/mol
LogP3.24
Rot. Bonds2

About 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid

4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979467) has the molecular formula C12H10Cl2INO3S and a molecular weight of 446.09 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID78979467
Molecular FormulaC12H10Cl2INO3S
Molecular Weight446.09 g/mol
Exact Mass444.88
IUPAC Name4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H10Cl2INO3S/c13-6-3-7(10(15)8(14)4-6)11(17)16-1-2-20-5-9(16)12(18)19/h3-4,9H,1-2,5H2,(H,18,19)
InChIKeyNJQAWQHBXLMUKA-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.09
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid (CID 78979467) is 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is NJQAWQHBXLMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2INO3S/c13-6-3-7(10(15)8(14)4-6)11(17)16-1-2-20-5-9(16)12(18)19/h3-4,9H,1-2,5H2,(H,18,19).
What are the key properties of 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid?
4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 446.09 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).