2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine

C11H8ClFN2S — CID 79075267

IUPAC2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine
SMILESCc1cccc(Sc2nc(Cl)ncc2F)c1
InChIInChI=1S/C11H8ClFN2S/c1-7-3-2-4-8(5-7)16-10-9(13)6-14-11(12)15-10/h2-6H,1H3
InChIKeyHKIIVEDHWSTGTI-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.73
Rot. Bonds2

About 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine

2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine (PubChem CID 79075267) has the molecular formula C11H8ClFN2S and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine
PubChem CID79075267
Molecular FormulaC11H8ClFN2S
Molecular Weight254.72 g/mol
Exact Mass254.01
IUPAC Name2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine
SMILESCc1cccc(Sc2nc(Cl)ncc2F)c1
InChIInChI=1S/C11H8ClFN2S/c1-7-3-2-4-8(5-7)16-10-9(13)6-14-11(12)15-10/h2-6H,1H3
InChIKeyHKIIVEDHWSTGTI-UHFFFAOYSA-N
XLogP3.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine (CID 79075267) is 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine is Cc1cccc(Sc2nc(Cl)ncc2F)c1.
What is the InChIKey of 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine?
The InChIKey is HKIIVEDHWSTGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S/c1-7-3-2-4-8(5-7)16-10-9(13)6-14-11(12)15-10/h2-6H,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine?
2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine has a molecular weight of 254.72 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(3-methylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 79075267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).