2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine

C11H8ClFN2S2 — CID 54291000

IUPAC2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SSc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H8ClFN2S2/c1-7-4-5-14-11(15-7)17-16-10-3-2-8(12)6-9(10)13/h2-6H,1H3
InChIKeyRXMOLZCYPCOGJU-UHFFFAOYSA-N
MW286.78 g/mol
LogP4.38
Rot. Bonds3

About 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine

2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine (PubChem CID 54291000) has the molecular formula C11H8ClFN2S2 and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine
PubChem CID54291000
Molecular FormulaC11H8ClFN2S2
Molecular Weight286.78 g/mol
Exact Mass285.98
IUPAC Name2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SSc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H8ClFN2S2/c1-7-4-5-14-11(15-7)17-16-10-3-2-8(12)6-9(10)13/h2-6H,1H3
InChIKeyRXMOLZCYPCOGJU-UHFFFAOYSA-N
XLogP4.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine (CID 54291000) is 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine is Cc1ccnc(SSc2ccc(Cl)cc2F)n1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine?
The InChIKey is RXMOLZCYPCOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S2/c1-7-4-5-14-11(15-7)17-16-10-3-2-8(12)6-9(10)13/h2-6H,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine?
2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine has a molecular weight of 286.78 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine is sourced from PubChem (CID 54291000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).