2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline

C16H11Cl2NS — CID 60652062

IUPAC2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline
SMILESClc1ccc(SCc2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C16H11Cl2NS/c17-13-5-7-14(8-6-13)20-10-12-9-11-3-1-2-4-15(11)19-16(12)18/h1-9H,10H2
InChIKeyITMXINNYVKWXEK-UHFFFAOYSA-N
MW320.24 g/mol
LogP5.83
Rot. Bonds3

About 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline

2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline (PubChem CID 60652062) has the molecular formula C16H11Cl2NS and a molecular weight of 320.24 g/mol. Its IUPAC name is 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline
PubChem CID60652062
Molecular FormulaC16H11Cl2NS
Molecular Weight320.24 g/mol
Exact Mass319.00
IUPAC Name2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline
SMILESClc1ccc(SCc2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C16H11Cl2NS/c17-13-5-7-14(8-6-13)20-10-12-9-11-3-1-2-4-15(11)19-16(12)18/h1-9H,10H2
InChIKeyITMXINNYVKWXEK-UHFFFAOYSA-N
XLogP5.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.24
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
CID 7434035
5-[(2-chloroquinolin-3-yl)methylsulfanyl]pyridin-2-amine
CID 43302005
4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline
CID 79129044
(2-chloroquinolin-3-yl)methanamine
CID 71748539
2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
CID 60652277
2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline
CID 107747458
2-(2-chloroquinolin-3-yl)ethanol
CID 116985217
3-benzyl-2-chloroquinoline
CID 14001237
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 40764009
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
2-chloro-3-(furan-2-ylmethylsulfanylmethyl)quinoline
CID 60652149
1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline?
The IUPAC name of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline (CID 60652062) is 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline?
The canonical SMILES for 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline is Clc1ccc(SCc2cc3ccccc3nc2Cl)cc1.
What is the InChIKey of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline?
The InChIKey is ITMXINNYVKWXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NS/c17-13-5-7-14(8-6-13)20-10-12-9-11-3-1-2-4-15(11)19-16(12)18/h1-9H,10H2.
What are the key properties of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline?
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline has a molecular weight of 320.24 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline is sourced from PubChem (CID 60652062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).