2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

C26H34ClF3S — CID 67041351

IUPAC2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCC(C(C)(C)C)C(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C26H34ClF3S/c1-7-23(24(2,3)4)25(5,6)15-9-10-18-13-14-21(17-22(18)27)31-20-12-8-11-19(16-20)26(28,29)30/h8,11-14,16-17,23H,7,9-10,15H2,1-6H3
InChIKeyHIFYXTWMCHRANM-UHFFFAOYSA-N
MW471.07 g/mol
LogP9.93
Rot. Bonds8

About 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 67041351) has the molecular formula C26H34ClF3S and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID67041351
Molecular FormulaC26H34ClF3S
Molecular Weight471.07 g/mol
Exact Mass470.20
IUPAC Name2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCC(C(C)(C)C)C(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C26H34ClF3S/c1-7-23(24(2,3)4)25(5,6)15-9-10-18-13-14-21(17-22(18)27)31-20-12-8-11-19(16-20)26(28,29)30/h8,11-14,16-17,23H,7,9-10,15H2,1-6H3
InChIKeyHIFYXTWMCHRANM-UHFFFAOYSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 67041351) is 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is CCC(C(C)(C)C)C(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is HIFYXTWMCHRANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3S/c1-7-23(24(2,3)4)25(5,6)15-9-10-18-13-14-21(17-22(18)27)31-20-12-8-11-19(16-20)26(28,29)30/h8,11-14,16-17,23H,7,9-10,15H2,1-6H3.
What are the key properties of 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 471.07 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 67041351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).