1,2,3,5-tetrafluoro-4-methylsulfanylbenzene

C7H4F4S — CID 59336372

IUPAC1,2,3,5-tetrafluoro-4-methylsulfanylbenzene
SMILESCSc1c(F)cc(F)c(F)c1F
InChIInChI=1S/C7H4F4S/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
InChIKeyJTQZHWQLQJAWLZ-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.96
Rot. Bonds1

About 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene

1,2,3,5-tetrafluoro-4-methylsulfanylbenzene (PubChem CID 59336372) has the molecular formula C7H4F4S and a molecular weight of 196.17 g/mol. Its IUPAC name is 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1,2,3,5-tetrafluoro-4-methylsulfanylbenzene
PubChem CID59336372
Molecular FormulaC7H4F4S
Molecular Weight196.17 g/mol
Exact Mass196.00
IUPAC Name1,2,3,5-tetrafluoro-4-methylsulfanylbenzene
SMILESCSc1c(F)cc(F)c(F)c1F
InChIInChI=1S/C7H4F4S/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
InChIKeyJTQZHWQLQJAWLZ-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene?
The IUPAC name of 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene (CID 59336372) is 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene.
What is the SMILES notation for 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene?
The canonical SMILES for 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene is CSc1c(F)cc(F)c(F)c1F.
What is the InChIKey of 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene?
The InChIKey is JTQZHWQLQJAWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4S/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3.
What are the key properties of 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene?
1,2,3,5-tetrafluoro-4-methylsulfanylbenzene has a molecular weight of 196.17 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrafluoro-4-methylsulfanylbenzene is sourced from PubChem (CID 59336372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).