2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

C26H34ClF3S — CID 67041349

IUPAC2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCC(CC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)C(C)(C)C
InChIInChI=1S/C26H34ClF3S/c1-18(24(2,3)4)17-25(5,6)14-8-9-19-12-13-22(16-23(19)27)31-21-11-7-10-20(15-21)26(28,29)30/h7,10-13,15-16,18H,8-9,14,17H2,1-6H3
InChIKeyOUXSVPMZBDECBE-UHFFFAOYSA-N
MW471.07 g/mol
LogP9.93
Rot. Bonds8

About 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 67041349) has the molecular formula C26H34ClF3S and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID67041349
Molecular FormulaC26H34ClF3S
Molecular Weight471.07 g/mol
Exact Mass470.20
IUPAC Name2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCC(CC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)C(C)(C)C
InChIInChI=1S/C26H34ClF3S/c1-18(24(2,3)4)17-25(5,6)14-8-9-19-12-13-22(16-23(19)27)31-21-11-7-10-20(15-21)26(28,29)30/h7,10-13,15-16,18H,8-9,14,17H2,1-6H3
InChIKeyOUXSVPMZBDECBE-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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Related Compounds

2-Chloro-1-(3-iodopropyl)-4-(3-trifluoromethylphenylthio)benzene
CID 22287587
2-Chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene
CID 58022557
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride
CID 67041138
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
CID 67041139
2-Chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 67041252
2-Chloro-1-(4,4,8,8-tetramethylnonyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 67041350
2-Chloro-1-(5-ethyl-4,4,6,6-tetramethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 67041351
4-(4-Chlorophenyl)sulfanyl-1-methyl-2-(trifluoromethyl)benzene
CID 68051493
2-Chloro-1-(2-iodoethyl)-4-(3-trifluoromethylphenylthio)benzene
CID 68588284
2-Chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene
CID 70804899
2-Chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene
CID 71015943
1-Tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene
CID 118329324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 67041349) is 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is CC(CC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)C(C)(C)C.
What is the InChIKey of 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is OUXSVPMZBDECBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3S/c1-18(24(2,3)4)17-25(5,6)14-8-9-19-12-13-22(16-23(19)27)31-21-11-7-10-20(15-21)26(28,29)30/h7,10-13,15-16,18H,8-9,14,17H2,1-6H3.
What are the key properties of 2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-(4,4,6,7,7-pentamethyloctyl)-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-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 67041349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).