6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline

C29H28F3NOS — CID 139662169

IUPAC6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline
SMILESCc1ccc(Sc2ccc3c(CCCCCCc4ccccc4OC(F)(F)F)nccc3c2)cc1
InChIInChI=1S/C29H28F3NOS/c1-21-12-14-24(15-13-21)35-25-16-17-26-23(20-25)18-19-33-27(26)10-5-3-2-4-8-22-9-6-7-11-28(22)34-29(30,31)32/h6-7,9,11-20H,2-5,8,10H2,1H3
InChIKeyOWUUAIUWHNTABQ-UHFFFAOYSA-N
MW495.61 g/mol
LogP8.94
Rot. Bonds10

About 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline

6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline (PubChem CID 139662169) has the molecular formula C29H28F3NOS and a molecular weight of 495.61 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline
PubChem CID139662169
Molecular FormulaC29H28F3NOS
Molecular Weight495.61 g/mol
Exact Mass495.18
IUPAC Name6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline
SMILESCc1ccc(Sc2ccc3c(CCCCCCc4ccccc4OC(F)(F)F)nccc3c2)cc1
InChIInChI=1S/C29H28F3NOS/c1-21-12-14-24(15-13-21)35-25-16-17-26-23(20-25)18-19-33-27(26)10-5-3-2-4-8-22-9-6-7-11-28(22)34-29(30,31)32/h6-7,9,11-20H,2-5,8,10H2,1H3
InChIKeyOWUUAIUWHNTABQ-UHFFFAOYSA-N
XLogP8.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline with MolForge

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
4-(3-(3-(Isopropylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100922
4-(4''-Methoxy-3''-(methylsulfonyl)biphenyl-3-yl)-3-methyl-8-(trifluoromethyl)quinoline
CID 46887888
(E)-2-(4-fluoro-2-methoxystyryl)-5-(2-fluorophenylsulfonyl)pyridine
CID 44439384
1-(5-Cyclohexylpentyl)-3-[(2-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697302
1-(5-Cyclohexylpentyl)-3-(4-methoxyphenyl)sulfanylquinolin-1-ium iodide
CID 73346568
3-[(4-Methoxyphenyl)-naphthalen-2-ylsulfanylmethyl]pyridine
CID 45270243
1-(5-Cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide
CID 53232271
1-(5-Cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697306
4,4-Bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
CID 10837975
3-(3,4-Dimethylphenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
CID 25167450
3-(3,5-Difluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
CID 25167716

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline (CID 139662169) is 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline is Cc1ccc(Sc2ccc3c(CCCCCCc4ccccc4OC(F)(F)F)nccc3c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline?
The InChIKey is OWUUAIUWHNTABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NOS/c1-21-12-14-24(15-13-21)35-25-16-17-26-23(20-25)18-19-33-27(26)10-5-3-2-4-8-22-9-6-7-11-28(22)34-29(30,31)32/h6-7,9,11-20H,2-5,8,10H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline?
6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline has a molecular weight of 495.61 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline is sourced from PubChem (CID 139662169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).