6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one

C11H8ClFN2OS — CID 30595517

IUPAC6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESO=c1nccc(SCc2c(F)cccc2Cl)[nH]1
InChIInChI=1S/C11H8ClFN2OS/c12-8-2-1-3-9(13)7(8)6-17-10-4-5-14-11(16)15-10/h1-5H,6H2,(H,14,15,16)
InChIKeyOQVPNRJCEXLBID-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.85
Rot. Bonds3

About 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one (PubChem CID 30595517) has the molecular formula C11H8ClFN2OS and a molecular weight of 270.72 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one
PubChem CID30595517
Molecular FormulaC11H8ClFN2OS
Molecular Weight270.72 g/mol
Exact Mass270.00
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESO=c1nccc(SCc2c(F)cccc2Cl)[nH]1
InChIInChI=1S/C11H8ClFN2OS/c12-8-2-1-3-9(13)7(8)6-17-10-4-5-14-11(16)15-10/h1-5H,6H2,(H,14,15,16)
InChIKeyOQVPNRJCEXLBID-UHFFFAOYSA-N
XLogP2.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one (CID 30595517) is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one is O=c1nccc(SCc2c(F)cccc2Cl)[nH]1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The InChIKey is OQVPNRJCEXLBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2OS/c12-8-2-1-3-9(13)7(8)6-17-10-4-5-14-11(16)15-10/h1-5H,6H2,(H,14,15,16).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one has a molecular weight of 270.72 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 30595517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).