2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline

C22H22F3NS — CID 10091735

IUPAC2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C22H22F3NS/c1-4-11-27-14-16-13-21(2,3)26-20-10-9-15(12-18(16)20)17-7-5-6-8-19(17)22(23,24)25/h4-10,12-13,26H,1,11,14H2,2-3H3
InChIKeyDBWKXKVQSCQIFX-UHFFFAOYSA-N
MW389.49 g/mol
LogP6.88
Rot. Bonds5

About 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline

2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline (PubChem CID 10091735) has the molecular formula C22H22F3NS and a molecular weight of 389.49 g/mol. Its IUPAC name is 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline
PubChem CID10091735
Molecular FormulaC22H22F3NS
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC Name2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C22H22F3NS/c1-4-11-27-14-16-13-21(2,3)26-20-10-9-15(12-18(16)20)17-7-5-6-8-19(17)22(23,24)25/h4-10,12-13,26H,1,11,14H2,2-3H3
InChIKeyDBWKXKVQSCQIFX-UHFFFAOYSA-N
XLogP6.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
The IUPAC name of 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline (CID 10091735) is 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
The InChIKey is DBWKXKVQSCQIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NS/c1-4-11-27-14-16-13-21(2,3)26-20-10-9-15(12-18(16)20)17-7-5-6-8-19(17)22(23,24)25/h4-10,12-13,26H,1,11,14H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline has a molecular weight of 389.49 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline is sourced from PubChem (CID 10091735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).