2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine

C9H11Cl2FN2S — CID 80550319

IUPAC2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C9H11Cl2FN2S/c1-9(2,3)15-4-5-13-7(10)6(12)8(11)14-5/h4H2,1-3H3
InChIKeyCWPKINRUDLZXDZ-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.95
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine

2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine (PubChem CID 80550319) has the molecular formula C9H11Cl2FN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
PubChem CID80550319
Molecular FormulaC9H11Cl2FN2S
Molecular Weight269.17 g/mol
Exact Mass268.00
IUPAC Name2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C9H11Cl2FN2S/c1-9(2,3)15-4-5-13-7(10)6(12)8(11)14-5/h4H2,1-3H3
InChIKeyCWPKINRUDLZXDZ-UHFFFAOYSA-N
XLogP3.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

4,6-Dichloro-5-fluoro-2-methylpyrimidine
CID 13731033
4,6-Dichloro-2-ethyl-5-fluoropyrimidine
CID 55264154
4,6-Dichloro-2-methylpyrimidine-5-carbothialdehyde
CID 129871573
4,6-Dichloro-2-(fluoromethyl)-5-methylpyrimidine
CID 89394942
4-Chloro-2-ethyl-6-fluoro-5-methylpyrimidine
CID 143740717
(4-Chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate
CID 164525950
4-Chloro-6-fluoro-2,5-dimethylpyrimidine
CID 164525965
(4,6-Dichloro-5-fluoropyrimidin-2-yl)methanesulfinate
CID 174763356
2-(Tert-butylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine
CID 66000226
4,6-Dichloro-5-fluoro-2-isopropylpyrimidine
CID 79033231
4,6-Dichloro-5-fluoro-2-(2-methylpropyl)pyrimidine
CID 79033232
2-Tert-butyl-4,6-dichloro-5-fluoropyrimidine
CID 79033233

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine (CID 80550319) is 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine is CC(C)(C)SCc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
The InChIKey is CWPKINRUDLZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2FN2S/c1-9(2,3)15-4-5-13-7(10)6(12)8(11)14-5/h4H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine?
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine has a molecular weight of 269.17 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine is sourced from PubChem (CID 80550319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).