(1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene

C17H15F3S2 — CID 134873922

IUPAC(1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene
SMILESC=CCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F3S2/c1-2-13-16(17(18,19)20,21-14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h2-12H,1,13H2
InChIKeyXSCCRHVLPSYGML-UHFFFAOYSA-N
MW340.44 g/mol
LogP6.41
Rot. Bonds6

About (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene

(1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene (PubChem CID 134873922) has the molecular formula C17H15F3S2 and a molecular weight of 340.44 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene
PubChem CID134873922
Molecular FormulaC17H15F3S2
Molecular Weight340.44 g/mol
Exact Mass340.06
IUPAC Name(1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene
SMILESC=CCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F3S2/c1-2-13-16(17(18,19)20,21-14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h2-12H,1,13H2
InChIKeyXSCCRHVLPSYGML-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene?
The IUPAC name of (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene (CID 134873922) is (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene.
What is the SMILES notation for (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene?
The canonical SMILES for (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene is C=CCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene?
The InChIKey is XSCCRHVLPSYGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3S2/c1-2-13-16(17(18,19)20,21-14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h2-12H,1,13H2.
What are the key properties of (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene?
(1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene has a molecular weight of 340.44 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene is sourced from PubChem (CID 134873922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).