8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline

C25H23NS — CID 10215723

IUPAC8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(CSc3ccccc3)c2)c2ncccc2c1
InChIInChI=1S/C25H23NS/c1-18(2)22-15-21-10-7-13-26-25(21)24(16-22)20-9-6-8-19(14-20)17-27-23-11-4-3-5-12-23/h3-16,18H,17H2,1-2H3
InChIKeyDAVDIRNFMMHUGR-UHFFFAOYSA-N
MW369.53 g/mol
LogP7.32
Rot. Bonds5

About 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline

8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline (PubChem CID 10215723) has the molecular formula C25H23NS and a molecular weight of 369.53 g/mol. Its IUPAC name is 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
PubChem CID10215723
Molecular FormulaC25H23NS
Molecular Weight369.53 g/mol
Exact Mass369.16
IUPAC Name8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(CSc3ccccc3)c2)c2ncccc2c1
InChIInChI=1S/C25H23NS/c1-18(2)22-15-21-10-7-13-26-25(21)24(16-22)20-9-6-8-19(14-20)17-27-23-11-4-3-5-12-23/h3-16,18H,17H2,1-2H3
InChIKeyDAVDIRNFMMHUGR-UHFFFAOYSA-N
XLogP7.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-phenyl-6-propan-2-ylquinoline
CID 15295265
2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-1-pyridin-4-ylethanamine
CID 67565105
2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol
CID 20814950
2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol
CID 22350058
hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
CID 10288042
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]aniline
CID 142806094
8-(3-nitrophenyl)-6-propan-2-ylquinoline;hydrochloride
CID 19381182
propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
CID 69019756
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
CID 10309647
N-(4-methylsulfonylphenyl)-N-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]propane-2-sulfonamide
CID 10152792
methyl 3-(6-propan-2-ylquinolin-8-yl)benzoate
CID 23202313
2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
CID 67565073

Frequently Asked Questions

What is the IUPAC name of 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline (CID 10215723) is 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2cccc(CSc3ccccc3)c2)c2ncccc2c1.
What is the InChIKey of 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline?
The InChIKey is DAVDIRNFMMHUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NS/c1-18(2)22-15-21-10-7-13-26-25(21)24(16-22)20-9-6-8-19(14-20)17-27-23-11-4-3-5-12-23/h3-16,18H,17H2,1-2H3.
What are the key properties of 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline?
8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline has a molecular weight of 369.53 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 10215723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).