6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline

C26H25NO2S2 — CID 69374218

IUPAC6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCSc1ccccc1-c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)c3ncccc3c2)c1
InChIInChI=1S/C26H25NO2S2/c1-26(2,31(4,28)29)23-17-21(16-20-11-8-14-27-25(20)23)18-9-7-10-19(15-18)22-12-5-6-13-24(22)30-3/h5-17H,1-4H3
InChIKeyOFFZDXRKLQVODC-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.57
Rot. Bonds5

About 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline

6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 69374218) has the molecular formula C26H25NO2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID69374218
Molecular FormulaC26H25NO2S2
Molecular Weight447.63 g/mol
Exact Mass447.13
IUPAC Name6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCSc1ccccc1-c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)c3ncccc3c2)c1
InChIInChI=1S/C26H25NO2S2/c1-26(2,31(4,28)29)23-17-21(16-20-11-8-14-27-25(20)23)18-9-7-10-19(15-18)22-12-5-6-13-24(22)30-3/h5-17H,1-4H3
InChIKeyOFFZDXRKLQVODC-UHFFFAOYSA-N
XLogP6.57
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
CID 69375812
1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone
CID 69377129
8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline
CID 69374134
6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
CID 11754393
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671
3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol
CID 10027248
2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 69373655
8-[3-(5-chlorothiophen-2-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10478502
6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
CID 68958878
(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol
CID 87613568
6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
CID 68956658

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline (CID 69374218) is 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline is CSc1ccccc1-c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)c3ncccc3c2)c1.
What is the InChIKey of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is OFFZDXRKLQVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S2/c1-26(2,31(4,28)29)23-17-21(16-20-11-8-14-27-25(20)23)18-9-7-10-19(15-18)22-12-5-6-13-24(22)30-3/h5-17H,1-4H3.
What are the key properties of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 447.63 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 69374218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).