2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine

C12H11FN2S2 — CID 90718949

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine
SMILESCSc1cnc(SCc2ccc(F)cc2)nc1
InChIInChI=1S/C12H11FN2S2/c1-16-11-6-14-12(15-7-11)17-8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyORUJOJNPNVAFPN-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.63
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine

2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine (PubChem CID 90718949) has the molecular formula C12H11FN2S2 and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine
PubChem CID90718949
Molecular FormulaC12H11FN2S2
Molecular Weight266.37 g/mol
Exact Mass266.03
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine
SMILESCSc1cnc(SCc2ccc(F)cc2)nc1
InChIInChI=1S/C12H11FN2S2/c1-16-11-6-14-12(15-7-11)17-8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyORUJOJNPNVAFPN-UHFFFAOYSA-N
XLogP3.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine (CID 90718949) is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine is CSc1cnc(SCc2ccc(F)cc2)nc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine?
The InChIKey is ORUJOJNPNVAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S2/c1-16-11-6-14-12(15-7-11)17-8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine?
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine has a molecular weight of 266.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine is sourced from PubChem (CID 90718949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).