1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene

C11H10F6S2 — CID 86059227

IUPAC1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
SMILESFC(F)(F)CCSCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H10F6S2/c12-10(13,14)5-6-18-7-8-1-3-9(4-2-8)19-11(15,16)17/h1-4H,5-7H2
InChIKeyVQNXUOHYYNUJTA-UHFFFAOYSA-N
MW320.32 g/mol
LogP5.48
Rot. Bonds5

About 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene

1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene (PubChem CID 86059227) has the molecular formula C11H10F6S2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
PubChem CID86059227
Molecular FormulaC11H10F6S2
Molecular Weight320.32 g/mol
Exact Mass320.01
IUPAC Name1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
SMILESFC(F)(F)CCSCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H10F6S2/c12-10(13,14)5-6-18-7-8-1-3-9(4-2-8)19-11(15,16)17/h1-4H,5-7H2
InChIKeyVQNXUOHYYNUJTA-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.32
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
The IUPAC name of 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene (CID 86059227) is 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
The canonical SMILES for 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene is FC(F)(F)CCSCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
The InChIKey is VQNXUOHYYNUJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6S2/c12-10(13,14)5-6-18-7-8-1-3-9(4-2-8)19-11(15,16)17/h1-4H,5-7H2.
What are the key properties of 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene has a molecular weight of 320.32 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene is sourced from PubChem (CID 86059227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).