O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate

C9H10ClFN2OS — CID 87338820

IUPACO-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate
SMILESCC(C)(C)c1nc(Cl)nc(OC=S)c1F
InChIInChI=1S/C9H10ClFN2OS/c1-9(2,3)6-5(11)7(14-4-15)13-8(10)12-6/h4H,1-3H3
InChIKeyFGNIIAOZSZJNFE-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.90
Rot. Bonds2

About O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate

O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate (PubChem CID 87338820) has the molecular formula C9H10ClFN2OS and a molecular weight of 248.71 g/mol. Its IUPAC name is O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate.

Molecular Properties

Compound NameO-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate
PubChem CID87338820
Molecular FormulaC9H10ClFN2OS
Molecular Weight248.71 g/mol
Exact Mass248.02
IUPAC NameO-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate
SMILESCC(C)(C)c1nc(Cl)nc(OC=S)c1F
InChIInChI=1S/C9H10ClFN2OS/c1-9(2,3)6-5(11)7(14-4-15)13-8(10)12-6/h4H,1-3H3
InChIKeyFGNIIAOZSZJNFE-UHFFFAOYSA-N
XLogP2.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate?
The IUPAC name of O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate (CID 87338820) is O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate.
What is the SMILES notation for O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate?
The canonical SMILES for O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate is CC(C)(C)c1nc(Cl)nc(OC=S)c1F.
What is the InChIKey of O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate?
The InChIKey is FGNIIAOZSZJNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2OS/c1-9(2,3)6-5(11)7(14-4-15)13-8(10)12-6/h4H,1-3H3.
What are the key properties of O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate?
O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate has a molecular weight of 248.71 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate is sourced from PubChem (CID 87338820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).