4-benzylsulfanyl-2-chloropyrimidine

C11H9ClN2S — CID 51033897

IUPAC4-benzylsulfanyl-2-chloropyrimidine
SMILESClc1nccc(SCc2ccccc2)n1
InChIInChI=1S/C11H9ClN2S/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyAOOLBLVIGVQUQO-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.42
Rot. Bonds3

About 4-benzylsulfanyl-2-chloropyrimidine

4-benzylsulfanyl-2-chloropyrimidine (PubChem CID 51033897) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-chloropyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-chloropyrimidine
PubChem CID51033897
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name4-benzylsulfanyl-2-chloropyrimidine
SMILESClc1nccc(SCc2ccccc2)n1
InChIInChI=1S/C11H9ClN2S/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyAOOLBLVIGVQUQO-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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Related Compounds

4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine
CID 157209336
6-benzylsulfanyl-2-chloropyridin-3-amine
CID 177315532
4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine
CID 146491031
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
3-benzylsulfanyl-8-chloro-1,7-naphthyridine
CID 86687547
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
2-benzylsulfanyl-4-phenylpyrimidine
CID 13116377
2-chloro-4-(2-methylphenyl)sulfanylpyrimidine
CID 62342676
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537
2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671
4-benzylsulfanyl-1-methylimidazole
CID 19810957
2-benzylsulfanyl-5-chloro-4-(trifluoromethyl)pyridine
CID 146421733

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-chloropyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-chloropyrimidine (CID 51033897) is 4-benzylsulfanyl-2-chloropyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-chloropyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-chloropyrimidine is Clc1nccc(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-chloropyrimidine?
The InChIKey is AOOLBLVIGVQUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 4-benzylsulfanyl-2-chloropyrimidine?
4-benzylsulfanyl-2-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-2-chloropyrimidine is sourced from PubChem (CID 51033897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).