2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline

C18H16ClNS — CID 79212762

IUPAC2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline
SMILESCSc1ccc(C(Cl)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C18H16ClNS/c1-21-16-10-7-13(8-11-16)17(19)12-15-9-6-14-4-2-3-5-18(14)20-15/h2-11,17H,12H2,1H3
InChIKeyDVUJBXFMPHGIDI-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.48
Rot. Bonds4

About 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline

2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline (PubChem CID 79212762) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline.

Molecular Properties

Compound Name2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline
PubChem CID79212762
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline
SMILESCSc1ccc(C(Cl)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C18H16ClNS/c1-21-16-10-7-13(8-11-16)17(19)12-15-9-6-14-4-2-3-5-18(14)20-15/h2-11,17H,12H2,1H3
InChIKeyDVUJBXFMPHGIDI-UHFFFAOYSA-N
XLogP5.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(3-iodophenyl)ethyl]quinoline
CID 66460157
2-[2-(4-methylphenyl)-3-quinolin-2-ylpropyl]quinoline
CID 132563536
4-(1-chloro-2-quinolin-2-ylethyl)-2-methyl-1,3-thiazole
CID 114031537
2-[2-chloro-2-(2-chloro-3-fluorophenyl)ethyl]quinoline
CID 81451336
2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]quinoline
CID 80642666
1-(4-fluorophenyl)-2-quinolin-2-ylethanamine
CID 43118778
2-[2-bromo-2-(4-methylphenyl)ethyl]quinoline
CID 66459842
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]quinoline
CID 66459957
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
CID 79217007
(1R)-1-phenyl-2-quinolin-2-ylethanol
CID 92849987
2-[2-chloro-2-(4,5-dibromothiophen-2-yl)ethyl]quinoline
CID 80538265
2-[2-(5-bromo-2-chlorophenyl)-2-chloroethyl]quinoline
CID 66460552

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline?
The IUPAC name of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline (CID 79212762) is 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline.
What is the SMILES notation for 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline?
The canonical SMILES for 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline is CSc1ccc(C(Cl)Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline?
The InChIKey is DVUJBXFMPHGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-21-16-10-7-13(8-11-16)17(19)12-15-9-6-14-4-2-3-5-18(14)20-15/h2-11,17H,12H2,1H3.
What are the key properties of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline?
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline has a molecular weight of 313.85 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline is sourced from PubChem (CID 79212762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).