2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile

C9H7F2N3S — CID 21478893

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C9H7F2N3S/c10-8(11)2-1-5-15-9-13-4-3-7(6-12)14-9/h2-4H,1,5H2
InChIKeyASTVDFHQTVTLFD-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.61
Rot. Bonds4

About 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile

2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile (PubChem CID 21478893) has the molecular formula C9H7F2N3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile
PubChem CID21478893
Molecular FormulaC9H7F2N3S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C9H7F2N3S/c10-8(11)2-1-5-15-9-13-4-3-7(6-12)14-9/h2-4H,1,5H2
InChIKeyASTVDFHQTVTLFD-UHFFFAOYSA-N
XLogP2.61
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile (CID 21478893) is 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile is N#Cc1ccnc(SCCC=C(F)F)n1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile?
The InChIKey is ASTVDFHQTVTLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S/c10-8(11)2-1-5-15-9-13-4-3-7(6-12)14-9/h2-4H,1,5H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile?
2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile has a molecular weight of 227.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 21478893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).