2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine

C12H10F2N2OS — CID 141139891

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine
SMILESCOc1ccnc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C12H10F2N2OS/c1-17-10-5-6-15-12(16-10)18-7-8-3-2-4-9(13)11(8)14/h2-6H,7H2,1H3
InChIKeyKWOAGDVDCYAOMX-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.06
Rot. Bonds4

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine

2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine (PubChem CID 141139891) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine
PubChem CID141139891
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine
SMILESCOc1ccnc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C12H10F2N2OS/c1-17-10-5-6-15-12(16-10)18-7-8-3-2-4-9(13)11(8)14/h2-6H,7H2,1H3
InChIKeyKWOAGDVDCYAOMX-UHFFFAOYSA-N
XLogP3.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine (CID 141139891) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine is COc1ccnc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine?
The InChIKey is KWOAGDVDCYAOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-17-10-5-6-15-12(16-10)18-7-8-3-2-4-9(13)11(8)14/h2-6H,7H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine has a molecular weight of 268.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methoxypyrimidine is sourced from PubChem (CID 141139891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).