2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline

C26H26Cl2N2S — CID 70533712

IUPAC2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline
SMILESCC(Cl)(CCSCCC(C)(Cl)c1ccc2ccccc2n1)c1ccc2ccccc2n1
InChIInChI=1S/C26H26Cl2N2S/c1-25(27,23-13-11-19-7-3-5-9-21(19)29-23)15-17-31-18-16-26(2,28)24-14-12-20-8-4-6-10-22(20)30-24/h3-14H,15-18H2,1-2H3
InChIKeyDIIQCQAADNUHOL-UHFFFAOYSA-N
MW469.48 g/mol
LogP7.90
Rot. Bonds8

About 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline

2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline (PubChem CID 70533712) has the molecular formula C26H26Cl2N2S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline.

Molecular Properties

Compound Name2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline
PubChem CID70533712
Molecular FormulaC26H26Cl2N2S
Molecular Weight469.48 g/mol
Exact Mass468.12
IUPAC Name2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline
SMILESCC(Cl)(CCSCCC(C)(Cl)c1ccc2ccccc2n1)c1ccc2ccccc2n1
InChIInChI=1S/C26H26Cl2N2S/c1-25(27,23-13-11-19-7-3-5-9-21(19)29-23)15-17-31-18-16-26(2,28)24-14-12-20-8-4-6-10-22(20)30-24/h3-14H,15-18H2,1-2H3
InChIKeyDIIQCQAADNUHOL-UHFFFAOYSA-N
XLogP7.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylquinoline;methane
CID 164995315
2-[tris(methylsulfanyl)methyl]quinoline
CID 23583859
2-(1-chloro-1-phenylpropyl)quinoline
CID 163213076
2-(2-phenylpropan-2-yl)quinoline
CID 151236236
2-methyl-2-quinolin-2-ylpropanal
CID 130025083
3-benzyl-4-phenyl-3-quinolin-2-ylbutan-2-one
CID 10406546
4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-quinolin-2-ylpentanoic acid
CID 67824794
2-iodoquinoline
CID 159061150
ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667771
2-methyl-N-(2-quinolin-2-ylpropyl)propan-2-amine
CID 170592923
iridium;bis(2-phenylquinoline);2,2,6,6-tetramethylheptane
CID 157434360
3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline
CID 167157255

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline?
The IUPAC name of 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline (CID 70533712) is 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline.
What is the SMILES notation for 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline?
The canonical SMILES for 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline is CC(Cl)(CCSCCC(C)(Cl)c1ccc2ccccc2n1)c1ccc2ccccc2n1.
What is the InChIKey of 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline?
The InChIKey is DIIQCQAADNUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2S/c1-25(27,23-13-11-19-7-3-5-9-21(19)29-23)15-17-31-18-16-26(2,28)24-14-12-20-8-4-6-10-22(20)30-24/h3-14H,15-18H2,1-2H3.
What are the key properties of 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline?
2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline has a molecular weight of 469.48 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline is sourced from PubChem (CID 70533712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).