2-chloro-3-pyrimidin-4-ylbenzenethiol

C10H7ClN2S — CID 166070548

IUPAC2-chloro-3-pyrimidin-4-ylbenzenethiol
SMILESSc1cccc(-c2ccncn2)c1Cl
InChIInChI=1S/C10H7ClN2S/c11-10-7(2-1-3-9(10)14)8-4-5-12-6-13-8/h1-6,14H
InChIKeyQLSQJQNIRDGCAT-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.09
Rot. Bonds1

About 2-chloro-3-pyrimidin-4-ylbenzenethiol

2-chloro-3-pyrimidin-4-ylbenzenethiol (PubChem CID 166070548) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 2-chloro-3-pyrimidin-4-ylbenzenethiol.

Molecular Properties

Compound Name2-chloro-3-pyrimidin-4-ylbenzenethiol
PubChem CID166070548
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name2-chloro-3-pyrimidin-4-ylbenzenethiol
SMILESSc1cccc(-c2ccncn2)c1Cl
InChIInChI=1S/C10H7ClN2S/c11-10-7(2-1-3-9(10)14)8-4-5-12-6-13-8/h1-6,14H
InChIKeyQLSQJQNIRDGCAT-UHFFFAOYSA-N
XLogP3.09
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethylphenyl)pyrimidine;ethane
CID 144625343
4-(2-fluoro-3-pyridinyl)pyrimidine
CID 67036363
2-amino-3-pyrimidin-4-ylbenzenesulfonamide
CID 175302030
4-(2,5-dichlorophenyl)pyrimidine
CID 130088774
pyrrolo[3,2-d][1,3]diazepine
CID 70359339
1-pyrimidin-4-yl-9H-carbazole
CID 142468899
5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 146399003
4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
CID 67106419
4-[2-(methylsulfanylmethyl)phenyl]pyrimidine
CID 174847327
3-hydroxy-2-pyrimidin-4-ylinden-1-one
CID 135507037
2-[3-(2-cyanophenyl)-2-pyrimidin-4-ylphenyl]benzonitrile
CID 54598273
formic acid;2-pyrimidin-4-ylbenzenesulfonamide
CID 159249968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-pyrimidin-4-ylbenzenethiol?
The IUPAC name of 2-chloro-3-pyrimidin-4-ylbenzenethiol (CID 166070548) is 2-chloro-3-pyrimidin-4-ylbenzenethiol.
What is the SMILES notation for 2-chloro-3-pyrimidin-4-ylbenzenethiol?
The canonical SMILES for 2-chloro-3-pyrimidin-4-ylbenzenethiol is Sc1cccc(-c2ccncn2)c1Cl.
What is the InChIKey of 2-chloro-3-pyrimidin-4-ylbenzenethiol?
The InChIKey is QLSQJQNIRDGCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-10-7(2-1-3-9(10)14)8-4-5-12-6-13-8/h1-6,14H.
What are the key properties of 2-chloro-3-pyrimidin-4-ylbenzenethiol?
2-chloro-3-pyrimidin-4-ylbenzenethiol has a molecular weight of 222.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-pyrimidin-4-ylbenzenethiol is sourced from PubChem (CID 166070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).