2-[(4-chlorophenyl)methylsulfanyl]pyrimidine

C11H9ClN2S — CID 893822

IUPAC2-[(4-chlorophenyl)methylsulfanyl]pyrimidine
SMILESClc1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C11H9ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2
InChIKeyWRIWPZLMOVTJQN-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.42
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine

2-[(4-chlorophenyl)methylsulfanyl]pyrimidine (PubChem CID 893822) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]pyrimidine
PubChem CID893822
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]pyrimidine
SMILESClc1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C11H9ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2
InChIKeyWRIWPZLMOVTJQN-UHFFFAOYSA-N
XLogP3.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine (CID 893822) is 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine is Clc1ccc(CSc2ncccn2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is WRIWPZLMOVTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 236.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 893822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).