4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine

C8H9F2IN2S — CID 89022839

IUPAC4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine
SMILESCc1c(I)ncnc1SCCC(F)F
InChIInChI=1S/C8H9F2IN2S/c1-5-7(11)12-4-13-8(5)14-3-2-6(9)10/h4,6H,2-3H2,1H3
InChIKeyJGWSWTTUUQZUDG-UHFFFAOYSA-N
MW330.14 g/mol
LogP3.14
Rot. Bonds4

About 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine

4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine (PubChem CID 89022839) has the molecular formula C8H9F2IN2S and a molecular weight of 330.14 g/mol. Its IUPAC name is 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine.

Molecular Properties

Compound Name4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine
PubChem CID89022839
Molecular FormulaC8H9F2IN2S
Molecular Weight330.14 g/mol
Exact Mass329.95
IUPAC Name4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine
SMILESCc1c(I)ncnc1SCCC(F)F
InChIInChI=1S/C8H9F2IN2S/c1-5-7(11)12-4-13-8(5)14-3-2-6(9)10/h4,6H,2-3H2,1H3
InChIKeyJGWSWTTUUQZUDG-UHFFFAOYSA-N
XLogP3.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine?
The IUPAC name of 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine (CID 89022839) is 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine.
What is the SMILES notation for 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine?
The canonical SMILES for 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine is Cc1c(I)ncnc1SCCC(F)F.
What is the InChIKey of 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine?
The InChIKey is JGWSWTTUUQZUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2IN2S/c1-5-7(11)12-4-13-8(5)14-3-2-6(9)10/h4,6H,2-3H2,1H3.
What are the key properties of 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine?
4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine has a molecular weight of 330.14 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropropylsulfanyl)-6-iodo-5-methylpyrimidine is sourced from PubChem (CID 89022839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).