4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine

C9H10ClF3N2S — CID 106768667

IUPAC4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine
SMILESCCCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2S/c1-2-3-4-16-7-5-6(10)14-8(15-7)9(11,12)13/h5H,2-4H2,1H3
InChIKeyZPEUGUUFVPYZHY-UHFFFAOYSA-N
MW270.71 g/mol
LogP4.04
Rot. Bonds4

About 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine

4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine (PubChem CID 106768667) has the molecular formula C9H10ClF3N2S and a molecular weight of 270.71 g/mol. Its IUPAC name is 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine
PubChem CID106768667
Molecular FormulaC9H10ClF3N2S
Molecular Weight270.71 g/mol
Exact Mass270.02
IUPAC Name4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine
SMILESCCCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2S/c1-2-3-4-16-7-5-6(10)14-8(15-7)9(11,12)13/h5H,2-4H2,1H3
InChIKeyZPEUGUUFVPYZHY-UHFFFAOYSA-N
XLogP4.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichloro-6-(methylsulfanyl)pyrimidine
CID 19693883
4-Chloro-6-methylsulfanylpyrimidin-2-amine
CID 237626
4-Chloro-2,6-bis(methylsulfanyl)pyrimidine
CID 25105360
4-Chloro-2-methyl-6-(methylthio)pyrimidine
CID 56924430
4,6-Dichloro-2-(propylsulfanyl)pyrimidine
CID 78358301
4-Chloro-6-ethylsulfanylpyrimidin-2-amine
CID 237627
4-Chloro-6-(propylsulfanyl)pyrimidin-2-amine
CID 237629
4-Pyrimidinamine, 2-(butylthio)-6-chloro-
CID 478115
4-Pyrimidinamine, 6-(butylthio)-2-chloro-
CID 478116
2-Chloro-4-fluoro-6-methylsulfanylpyrimidine
CID 139215042
6-(Methylthio)-2-(trifluoromethyl)-4-pyrimidinamine
CID 610528
2-(2,2-Difluorocyclopropyl)-4,6-bis(methylthio)pyrimidine
CID 117679235

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine (CID 106768667) is 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine is CCCCSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine?
The InChIKey is ZPEUGUUFVPYZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2S/c1-2-3-4-16-7-5-6(10)14-8(15-7)9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine?
4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine has a molecular weight of 270.71 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106768667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).