4-benzylsulfanyl-6-chloropyrimidine

C11H9ClN2S — CID 22227763

IUPAC4-benzylsulfanyl-6-chloropyrimidine
SMILESClc1cc(SCc2ccccc2)ncn1
InChIInChI=1S/C11H9ClN2S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyRTJMTMHZRUDVBK-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.42
Rot. Bonds3

About 4-benzylsulfanyl-6-chloropyrimidine

4-benzylsulfanyl-6-chloropyrimidine (PubChem CID 22227763) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-chloropyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-6-chloropyrimidine
PubChem CID22227763
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name4-benzylsulfanyl-6-chloropyrimidine
SMILESClc1cc(SCc2ccccc2)ncn1
InChIInChI=1S/C11H9ClN2S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyRTJMTMHZRUDVBK-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 4-benzylsulfanyl-6-chloropyrimidine?
The IUPAC name of 4-benzylsulfanyl-6-chloropyrimidine (CID 22227763) is 4-benzylsulfanyl-6-chloropyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-6-chloropyrimidine?
The canonical SMILES for 4-benzylsulfanyl-6-chloropyrimidine is Clc1cc(SCc2ccccc2)ncn1.
What is the InChIKey of 4-benzylsulfanyl-6-chloropyrimidine?
The InChIKey is RTJMTMHZRUDVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 4-benzylsulfanyl-6-chloropyrimidine?
4-benzylsulfanyl-6-chloropyrimidine 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 4-benzylsulfanyl-6-chloropyrimidine is sourced from PubChem (CID 22227763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).