2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine

C9H11F3N2S — CID 58279849

IUPAC2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
SMILESCc1ncc(CSCCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2S/c1-7-13-4-8(5-14-7)6-15-3-2-9(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyGAOUPDUDGSHSEZ-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine

2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine (PubChem CID 58279849) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
PubChem CID58279849
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
SMILESCc1ncc(CSCCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2S/c1-7-13-4-8(5-14-7)6-15-3-2-9(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyGAOUPDUDGSHSEZ-UHFFFAOYSA-N
XLogP2.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The IUPAC name of 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine (CID 58279849) is 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine is Cc1ncc(CSCCC(F)(F)F)cn1.
What is the InChIKey of 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The InChIKey is GAOUPDUDGSHSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-7-13-4-8(5-14-7)6-15-3-2-9(10,11)12/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine has a molecular weight of 236.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 58279849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).