4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline

C9H4ClF3N2S — CID 155882908

IUPAC4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline
SMILESCSc1nc(Cl)c2cc(F)c(F)c(F)c2n1
InChIInChI=1S/C9H4ClF3N2S/c1-16-9-14-7-3(8(10)15-9)2-4(11)5(12)6(7)13/h2H,1H3
InChIKeyYEUVFLCIDHNUEJ-UHFFFAOYSA-N
MW264.66 g/mol
LogP3.42
Rot. Bonds1

About 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline

4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline (PubChem CID 155882908) has the molecular formula C9H4ClF3N2S and a molecular weight of 264.66 g/mol. Its IUPAC name is 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline.

Molecular Properties

Compound Name4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline
PubChem CID155882908
Molecular FormulaC9H4ClF3N2S
Molecular Weight264.66 g/mol
Exact Mass263.97
IUPAC Name4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline
SMILESCSc1nc(Cl)c2cc(F)c(F)c(F)c2n1
InChIInChI=1S/C9H4ClF3N2S/c1-16-9-14-7-3(8(10)15-9)2-4(11)5(12)6(7)13/h2H,1H3
InChIKeyYEUVFLCIDHNUEJ-UHFFFAOYSA-N
XLogP3.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-2-(methylthio)-4-phenylquinazoline
CID 700615
2,4-Dichloroquinazoline
CID 252886
4-Chloro-2-(trifluoromethyl)quinazoline
CID 1475435
2-ethylsulfanyl-7,8-difluoro-N-methyl-quinazolin-4-amine
CID 168297836
6-Chloro-2-(ethylsulfanyl)-4-phenylquinazoline
CID 751838
2,4-Dichloro-8-methylquinazoline
CID 10059056
4-Chloro-6-fluoroquinazoline
CID 13059457
2,4-Dichloro-6-methylquinazoline
CID 14256483
4-Chloro-7-fluoroquinazoline
CID 16227013
4-Chloro-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 10356280
2,4-Dichloro-8-fluoroquinazoline
CID 10330947
4-Chloro-5-fluoroquinazoline
CID 11974445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline?
The IUPAC name of 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline (CID 155882908) is 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline.
What is the SMILES notation for 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline?
The canonical SMILES for 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline is CSc1nc(Cl)c2cc(F)c(F)c(F)c2n1.
What is the InChIKey of 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline?
The InChIKey is YEUVFLCIDHNUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2S/c1-16-9-14-7-3(8(10)15-9)2-4(11)5(12)6(7)13/h2H,1H3.
What are the key properties of 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline?
4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline has a molecular weight of 264.66 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7,8-trifluoro-2-methylsulfanylquinazoline is sourced from PubChem (CID 155882908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).