2-[(2-chlorophenyl)methylsulfanyl]pyrimidine

C11H9ClN2S — CID 894244

IUPAC2-[(2-chlorophenyl)methylsulfanyl]pyrimidine
SMILESClc1ccccc1CSc1ncccn1
InChIInChI=1S/C11H9ClN2S/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11/h1-7H,8H2
InChIKeyXGSHCHRFKSYOKP-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.42
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfanyl]pyrimidine (PubChem CID 894244) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]pyrimidine
PubChem CID894244
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]pyrimidine
SMILESClc1ccccc1CSc1ncccn1
InChIInChI=1S/C11H9ClN2S/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11/h1-7H,8H2
InChIKeyXGSHCHRFKSYOKP-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-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine (CID 894244) is 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine is Clc1ccccc1CSc1ncccn1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is XGSHCHRFKSYOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11/h1-7H,8H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
2-[(2-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-[(2-chlorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 894244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).