2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine

C11H6BrCl2IN2S — CID 66314964

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
SMILESClc1nc(CSc2cccc(Br)c2)nc(Cl)c1I
InChIInChI=1S/C11H6BrCl2IN2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(13)9(15)11(14)17-8/h1-4H,5H2
InChIKeyOEBXXFKYWBXTFS-UHFFFAOYSA-N
MW475.96 g/mol
LogP5.44
Rot. Bonds3

About 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine

2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine (PubChem CID 66314964) has the molecular formula C11H6BrCl2IN2S and a molecular weight of 475.96 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
PubChem CID66314964
Molecular FormulaC11H6BrCl2IN2S
Molecular Weight475.96 g/mol
Exact Mass473.79
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
SMILESClc1nc(CSc2cccc(Br)c2)nc(Cl)c1I
InChIInChI=1S/C11H6BrCl2IN2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(13)9(15)11(14)17-8/h1-4H,5H2
InChIKeyOEBXXFKYWBXTFS-UHFFFAOYSA-N
XLogP5.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine (CID 66314964) is 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine is Clc1nc(CSc2cccc(Br)c2)nc(Cl)c1I.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine?
The InChIKey is OEBXXFKYWBXTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2IN2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(13)9(15)11(14)17-8/h1-4H,5H2.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine?
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine has a molecular weight of 475.96 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine is sourced from PubChem (CID 66314964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).