2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine

C9H7F3N2OS — CID 168894344

IUPAC2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine
SMILESCC#Cc1nc(S(C)=O)ncc1C(F)(F)F
InChIInChI=1S/C9H7F3N2OS/c1-3-4-7-6(9(10,11)12)5-13-8(14-7)16(2)15/h5H,1-2H3
InChIKeyXLHCWYDAZIFZJH-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.60
Rot. Bonds1

About 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine

2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine (PubChem CID 168894344) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine
PubChem CID168894344
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine
SMILESCC#Cc1nc(S(C)=O)ncc1C(F)(F)F
InChIInChI=1S/C9H7F3N2OS/c1-3-4-7-6(9(10,11)12)5-13-8(14-7)16(2)15/h5H,1-2H3
InChIKeyXLHCWYDAZIFZJH-UHFFFAOYSA-N
XLogP1.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine (CID 168894344) is 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine is CC#Cc1nc(S(C)=O)ncc1C(F)(F)F.
What is the InChIKey of 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is XLHCWYDAZIFZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-3-4-7-6(9(10,11)12)5-13-8(14-7)16(2)15/h5H,1-2H3.
What are the key properties of 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine?
2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 248.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-4-prop-1-ynyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 168894344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).