2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine

C12H9BrClFN2S — CID 67543419

IUPAC2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine
SMILESCC(Br)c1ncc(F)c(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H9BrClFN2S/c1-7(13)11-16-6-10(15)12(17-11)18-9-4-2-8(14)3-5-9/h2-7H,1H3
InChIKeyMHOMYMQRKVQPPK-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.88
Rot. Bonds3

About 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine

2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine (PubChem CID 67543419) has the molecular formula C12H9BrClFN2S and a molecular weight of 347.64 g/mol. Its IUPAC name is 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine
PubChem CID67543419
Molecular FormulaC12H9BrClFN2S
Molecular Weight347.64 g/mol
Exact Mass345.93
IUPAC Name2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine
SMILESCC(Br)c1ncc(F)c(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H9BrClFN2S/c1-7(13)11-16-6-10(15)12(17-11)18-9-4-2-8(14)3-5-9/h2-7H,1H3
InChIKeyMHOMYMQRKVQPPK-UHFFFAOYSA-N
XLogP4.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
The IUPAC name of 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine (CID 67543419) is 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine.
What is the SMILES notation for 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
The canonical SMILES for 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine is CC(Br)c1ncc(F)c(Sc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
The InChIKey is MHOMYMQRKVQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2S/c1-7(13)11-16-6-10(15)12(17-11)18-9-4-2-8(14)3-5-9/h2-7H,1H3.
What are the key properties of 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine has a molecular weight of 347.64 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine is sourced from PubChem (CID 67543419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).