1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene

C19H16F8S2 — CID 166117781

IUPAC1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene
SMILESCCCSc1c(F)c(F)c(-c2c(F)c(F)c(SCC(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H16F8S2/c1-4-5-28-18-14(24)10(20)8(11(21)15(18)25)9-12(22)16(26)19(17(27)13(9)23)29-6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyBGQLOBKDDSOYOF-UHFFFAOYSA-N
MW460.46 g/mol
LogP7.72
Rot. Bonds7

About 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene

1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene (PubChem CID 166117781) has the molecular formula C19H16F8S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene
PubChem CID166117781
Molecular FormulaC19H16F8S2
Molecular Weight460.46 g/mol
Exact Mass460.06
IUPAC Name1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene
SMILESCCCSc1c(F)c(F)c(-c2c(F)c(F)c(SCC(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H16F8S2/c1-4-5-28-18-14(24)10(20)8(11(21)15(18)25)9-12(22)16(26)19(17(27)13(9)23)29-6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyBGQLOBKDDSOYOF-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene (CID 166117781) is 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene is CCCSc1c(F)c(F)c(-c2c(F)c(F)c(SCC(C)C)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene?
The InChIKey is BGQLOBKDDSOYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F8S2/c1-4-5-28-18-14(24)10(20)8(11(21)15(18)25)9-12(22)16(26)19(17(27)13(9)23)29-6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene?
1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene has a molecular weight of 460.46 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene is sourced from PubChem (CID 166117781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).