(1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene

C17H17F3S2 — CID 14938881

IUPAC(1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene
SMILESCCCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H17F3S2/c1-2-13-16(17(18,19)20,21-14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyKBEAJXDBXDUIFU-UHFFFAOYSA-N
MW342.45 g/mol
LogP6.63
Rot. Bonds6

About (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene

(1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene (PubChem CID 14938881) has the molecular formula C17H17F3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene
PubChem CID14938881
Molecular FormulaC17H17F3S2
Molecular Weight342.45 g/mol
Exact Mass342.07
IUPAC Name(1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene
SMILESCCCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H17F3S2/c1-2-13-16(17(18,19)20,21-14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyKBEAJXDBXDUIFU-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diphenyl sulfide
CID 8766
Benzene, 1,1'-(1,2-ethanediylbis(thio))bis-
CID 69317
1,1'-(Methylenebis(thio))bis(benzene)
CID 77097
Tris(phenylthio)methane
CID 615706
Methyldiphenylsulphonium tetrafluoroborate(1-)
CID 2758717
1-Propene, 3,3,3-Trifluoro-1,1,2-tris(phenylthio)-
CID 616198
((2-(Phenylthio)-1-cyclobuten-1-yl)thio)benzene
CID 332690
Bis(4-fluorophenyl)sulfane
CID 11229781
4-Fluoro diphenyl sulfide
CID 11458368
1-Fluoro-2-(phenylsulfanyl)benzene
CID 13410318
[(Tridecafluorohexyl)sulfanyl]benzene
CID 13213429
Methyl(4-(phenylthio)phenyl)sulfane
CID 10823499

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene?
The IUPAC name of (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene (CID 14938881) is (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene.
What is the SMILES notation for (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene?
The canonical SMILES for (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene is CCCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene?
The InChIKey is KBEAJXDBXDUIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3S2/c1-2-13-16(17(18,19)20,21-14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of (1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene?
(1,1,1-trifluoro-2-phenylsulfanylpentan-2-yl)sulfanylbenzene has a molecular weight of 342.45 g/mol, XLogP of 6.63, 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-phenylsulfanylpentan-2-yl)sulfanylbenzene is sourced from PubChem (CID 14938881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).