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

C20H23F3S2 — CID 101038516

IUPAC(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene
SMILESCCCCCCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3S2/c1-2-3-4-11-16-19(20(21,22)23,24-17-12-7-5-8-13-17)25-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyIXASLAQSTTZTFG-UHFFFAOYSA-N
MW384.53 g/mol
LogP7.80
Rot. Bonds9

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

(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene (PubChem CID 101038516) has the molecular formula C20H23F3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene
PubChem CID101038516
Molecular FormulaC20H23F3S2
Molecular Weight384.53 g/mol
Exact Mass384.12
IUPAC Name(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene
SMILESCCCCCCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3S2/c1-2-3-4-11-16-19(20(21,22)23,24-17-12-7-5-8-13-17)25-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyIXASLAQSTTZTFG-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-phenylsulfanyloctan-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

1,1-difluoroheptylsulfanylbenzene
CID 145149391
1,1-difluoroheptylbenzene
CID 12070547
2-fluoro-2-phenyldodecan-1-amine
CID 115918070
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
15-phenylnonacosan-15-ylbenzene
CID 141310981
fluorobenzene;hexane
CID 158112243
1,1-dichloroundec-2-ynylsulfanylbenzene
CID 10853791
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-diphenyldodecan-1-amine
CID 19925745
nickel;octylsulfanylbenzene
CID 157277722
2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
CID 11076913
1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
CID 142403791

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene?
The IUPAC name of (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene (CID 101038516) is (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene.
What is the SMILES notation for (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene?
The canonical SMILES for (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene is CCCCCCC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene?
The InChIKey is IXASLAQSTTZTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3S2/c1-2-3-4-11-16-19(20(21,22)23,24-17-12-7-5-8-13-17)25-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3.
What are the key properties of (1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene?
(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene has a molecular weight of 384.53 g/mol, XLogP of 7.80, 9 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-phenylsulfanyloctan-2-yl)sulfanylbenzene is sourced from PubChem (CID 101038516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).