4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine

C8H8ClF3N2OS — CID 82955064

IUPAC4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCCC(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2OS/c1-16-7-13-5(9)4-6(14-7)15-3-2-8(10,11)12/h4H,2-3H2,1H3
InChIKeyBHZDZSIJYKSUAG-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.18
Rot. Bonds4

About 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine

4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine (PubChem CID 82955064) has the molecular formula C8H8ClF3N2OS and a molecular weight of 272.68 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine
PubChem CID82955064
Molecular FormulaC8H8ClF3N2OS
Molecular Weight272.68 g/mol
Exact Mass272.00
IUPAC Name4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCCC(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2OS/c1-16-7-13-5(9)4-6(14-7)15-3-2-8(10,11)12/h4H,2-3H2,1H3
InChIKeyBHZDZSIJYKSUAG-UHFFFAOYSA-N
XLogP3.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-6-methoxy-2-(trifluoromethyl)pyrimidine
CID 103840676
4-(Butan-2-yloxy)-6-chloro-2-methylpyrimidine
CID 62482513
4-Chloro-6-methoxy-2-(methylthio)pyrimidine
CID 9836999
4-Chloro-6-difluoromethoxy-2-methylthiopyrimidine
CID 13961960
4-(Difluoromethoxy)-6-(1,1,2,3,3,3-hexafluoropropoxy)-2-methylsulfanylpyrimidine
CID 13961962
4-Chloro-6-[2,2-bis(trifluoromethyl)propoxy]pyrimidine
CID 17979083
4-Chloro-2-methylsulfanyl-6-(trifluoromethoxy)pyrimidine
CID 18711475
2-Amino-4-chloro-6-difluoromethoxy-pyrimidine
CID 20185689
4-Chloro-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 21478866
4-Chloro-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 22104151
4-Chloro-6-(difluoromethoxy)-2-methylpyrimidine
CID 59058130
4-Chloro-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine
CID 61277130

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine (CID 82955064) is 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine is CSc1nc(Cl)cc(OCCC(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine?
The InChIKey is BHZDZSIJYKSUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2OS/c1-16-7-13-5(9)4-6(14-7)15-3-2-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine?
4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine has a molecular weight of 272.68 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(3,3,3-trifluoropropoxy)pyrimidine is sourced from PubChem (CID 82955064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).