2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine

C9H11Cl2FN2S — CID 80550232

IUPAC2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
SMILESCCC(C)SCc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C9H11Cl2FN2S/c1-3-5(2)15-4-6-13-8(10)7(12)9(11)14-6/h5H,3-4H2,1-2H3
InChIKeyGAUWMNGJBPTIHR-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.95
Rot. Bonds4

About 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine

2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine (PubChem CID 80550232) has the molecular formula C9H11Cl2FN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
PubChem CID80550232
Molecular FormulaC9H11Cl2FN2S
Molecular Weight269.17 g/mol
Exact Mass268.00
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
SMILESCCC(C)SCc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C9H11Cl2FN2S/c1-3-5(2)15-4-6-13-8(10)7(12)9(11)14-6/h5H,3-4H2,1-2H3
InChIKeyGAUWMNGJBPTIHR-UHFFFAOYSA-N
XLogP3.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine (CID 80550232) is 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine is CCC(C)SCc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
The InChIKey is GAUWMNGJBPTIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2FN2S/c1-3-5(2)15-4-6-13-8(10)7(12)9(11)14-6/h5H,3-4H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine has a molecular weight of 269.17 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine is sourced from PubChem (CID 80550232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).