2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine

C12H15F3N2S — CID 97257024

IUPAC2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine
SMILESC=CCCC[C@@H](C)Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2S/c1-3-4-5-6-9(2)18-11-16-8-7-10(17-11)12(13,14)15/h3,7-9H,1,4-6H2,2H3/t9-/m1/s1
InChIKeyUSNYERPDMYLKMP-SECBINFHSA-N
MW276.33 g/mol
LogP4.33
Rot. Bonds6

About 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine

2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine (PubChem CID 97257024) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine
PubChem CID97257024
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine
SMILESC=CCCC[C@@H](C)Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2S/c1-3-4-5-6-9(2)18-11-16-8-7-10(17-11)12(13,14)15/h3,7-9H,1,4-6H2,2H3/t9-/m1/s1
InChIKeyUSNYERPDMYLKMP-SECBINFHSA-N
XLogP4.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine (CID 97257024) is 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine is C=CCCC[C@@H](C)Sc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine?
The InChIKey is USNYERPDMYLKMP-SECBINFHSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-3-4-5-6-9(2)18-11-16-8-7-10(17-11)12(13,14)15/h3,7-9H,1,4-6H2,2H3/t9-/m1/s1.
What are the key properties of 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine?
2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine has a molecular weight of 276.33 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 97257024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).