2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol

C12H10ClFN2S — CID 116900458

IUPAC2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol
SMILESFc1ccc(-c2ccnc(CCS)n2)cc1Cl
InChIInChI=1S/C12H10ClFN2S/c13-9-7-8(1-2-10(9)14)11-3-5-15-12(16-11)4-6-17/h1-3,5,7,17H,4,6H2
InChIKeyMIQHXNGBHBINPG-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.41
Rot. Bonds3

About 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol

2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol (PubChem CID 116900458) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol
PubChem CID116900458
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol
SMILESFc1ccc(-c2ccnc(CCS)n2)cc1Cl
InChIInChI=1S/C12H10ClFN2S/c13-9-7-8(1-2-10(9)14)11-3-5-15-12(16-11)4-6-17/h1-3,5,7,17H,4,6H2
InChIKeyMIQHXNGBHBINPG-UHFFFAOYSA-N
XLogP3.41
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.41
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

2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
CID 116899332
4-(3-chloro-4-fluorophenyl)-N-propylpyrimidin-2-amine
CID 113324799
2-[4-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]-N-methylethanamine
CID 116897750
4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
CID 116901657
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
4-(3,4-dichlorophenyl)-2-(2-methylpropyl)pyrimidine
CID 71282614
2-(3-chloro-4-fluorophenyl)pyridine
CID 11644141
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
CID 141105921
6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole
CID 116899357
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]ethanol
CID 116899537
1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-methylpropan-2-amine
CID 82666280

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol (CID 116900458) is 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol is Fc1ccc(-c2ccnc(CCS)n2)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol?
The InChIKey is MIQHXNGBHBINPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c13-9-7-8(1-2-10(9)14)11-3-5-15-12(16-11)4-6-17/h1-3,5,7,17H,4,6H2.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol?
2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol has a molecular weight of 268.74 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol is sourced from PubChem (CID 116900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).