1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene

C17H12F8S2 — CID 135277885

IUPAC1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
SMILESCCC(C)Sc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H12F8S2/c1-4-5(2)27-17-14(24)10(20)7(11(21)15(17)25)6-8(18)12(22)16(26-3)13(23)9(6)19/h5H,4H2,1-3H3
InChIKeyQBJOKYACBJQHSU-UHFFFAOYSA-N
MW432.40 g/mol
LogP7.08
Rot. Bonds5

About 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene

1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene (PubChem CID 135277885) has the molecular formula C17H12F8S2 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
PubChem CID135277885
Molecular FormulaC17H12F8S2
Molecular Weight432.40 g/mol
Exact Mass432.03
IUPAC Name1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
SMILESCCC(C)Sc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H12F8S2/c1-4-5(2)27-17-14(24)10(20)7(11(21)15(17)25)6-8(18)12(22)16(26-3)13(23)9(6)19/h5H,4H2,1-3H3
InChIKeyQBJOKYACBJQHSU-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 57.08
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-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The IUPAC name of 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene (CID 135277885) is 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene is CCC(C)Sc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The InChIKey is QBJOKYACBJQHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8S2/c1-4-5(2)27-17-14(24)10(20)7(11(21)15(17)25)6-8(18)12(22)16(26-3)13(23)9(6)19/h5H,4H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene has a molecular weight of 432.40 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene is sourced from PubChem (CID 135277885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).