2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

C26H34ClF3S — CID 67041350

IUPAC2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCC(C)(C)CCCC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C26H34ClF3S/c1-24(2,3)14-8-16-25(4,5)15-7-9-19-12-13-22(18-23(19)27)31-21-11-6-10-20(17-21)26(28,29)30/h6,10-13,17-18H,7-9,14-16H2,1-5H3
InChIKeyGGVSFRHRGFPKON-UHFFFAOYSA-N
MW471.07 g/mol
LogP10.08
Rot. Bonds9

About 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 67041350) has the molecular formula C26H34ClF3S and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID67041350
Molecular FormulaC26H34ClF3S
Molecular Weight471.07 g/mol
Exact Mass470.20
IUPAC Name2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCC(C)(C)CCCC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C26H34ClF3S/c1-24(2,3)14-8-16-25(4,5)15-7-9-19-12-13-22(18-23(19)27)31-21-11-6-10-20(17-21)26(28,29)30/h6,10-13,17-18H,7-9,14-16H2,1-5H3
InChIKeyGGVSFRHRGFPKON-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 67041350) is 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is CC(C)(C)CCCC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is GGVSFRHRGFPKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3S/c1-24(2,3)14-8-16-25(4,5)15-7-9-19-12-13-22(18-23(19)27)31-21-11-6-10-20(17-21)26(28,29)30/h6,10-13,17-18H,7-9,14-16H2,1-5H3.
What are the key properties of 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 471.07 g/mol, XLogP of 10.08, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 67041350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).