6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

C26H28FNS — CID 142866238

IUPAC6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cc(C3=C(F)CCC=C3)ccc2N1
InChIInChI=1S/C26H28FNS/c1-26(2)17-21(18-29-15-14-19-8-4-3-5-9-19)23-16-20(12-13-25(23)28-26)22-10-6-7-11-24(22)27/h3-6,8-10,12-13,16-17,28H,7,11,14-15,18H2,1-2H3
InChIKeyMMLBTZSIULNWOB-UHFFFAOYSA-N
MW405.58 g/mol
LogP7.28
Rot. Bonds6

About 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (PubChem CID 142866238) has the molecular formula C26H28FNS and a molecular weight of 405.58 g/mol. Its IUPAC name is 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
PubChem CID142866238
Molecular FormulaC26H28FNS
Molecular Weight405.58 g/mol
Exact Mass405.19
IUPAC Name6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cc(C3=C(F)CCC=C3)ccc2N1
InChIInChI=1S/C26H28FNS/c1-26(2)17-21(18-29-15-14-19-8-4-3-5-9-19)23-16-20(12-13-25(23)28-26)22-10-6-7-11-24(22)27/h3-6,8-10,12-13,16-17,28H,7,11,14-15,18H2,1-2H3
InChIKeyMMLBTZSIULNWOB-UHFFFAOYSA-N
XLogP7.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline with MolForge

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Related Compounds

1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
Santoflex DD
CID 6965
6,6'-Methylenebis(1,2-dihydro-2,2,4-trimethylquinoline)
CID 99342
6-(2-Fluorophenyl)-2,2-dimethyl-4-[(prop-2-en-1-ylsulfanyl)methyl]-1,2-dihydroquinoline
CID 10337273
2,6-Dimethyl-quinoline-4-thiol
CID 790330
2,2,4,6-Tetramethyl-1,2-dihydroquinoline
CID 294062
6-(3,5-Difluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10613134
6-(3-Fluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10825740
2,2,4-Trimethyl-6-(3-methylthiophen-2-yl)-1,2-dihydroquinoline
CID 23433451
2,2,4-trimethyl-6-(phenylsulfanylmethyl)-1H-quinoline
CID 319187
2,2,4-Trimethyl-6-(thiophen-2-yl)-1,2-dihydroquinoline
CID 44355053
6-Ethyl-2,2,4-trimethyl-1,2-dihydroquinoline
CID 659388

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (CID 142866238) is 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is CC1(C)C=C(CSCCc2ccccc2)c2cc(C3=C(F)CCC=C3)ccc2N1.
What is the InChIKey of 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The InChIKey is MMLBTZSIULNWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNS/c1-26(2)17-21(18-29-15-14-19-8-4-3-5-9-19)23-16-20(12-13-25(23)28-26)22-10-6-7-11-24(22)27/h3-6,8-10,12-13,16-17,28H,7,11,14-15,18H2,1-2H3.
What are the key properties of 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline has a molecular weight of 405.58 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 142866238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).