2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline

C15H18ClNS — CID 107747458

IUPAC2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline
SMILESCC(C)C(C)SCc1cc2ccccc2nc1Cl
InChIInChI=1S/C15H18ClNS/c1-10(2)11(3)18-9-13-8-12-6-4-5-7-14(12)17-15(13)16/h4-8,10-11H,9H2,1-3H3
InChIKeyZMOJETKSGFQJNC-UHFFFAOYSA-N
MW279.84 g/mol
LogP5.17
Rot. Bonds4

About 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline

2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline (PubChem CID 107747458) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline.

Molecular Properties

Compound Name2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline
PubChem CID107747458
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline
SMILESCC(C)C(C)SCc1cc2ccccc2nc1Cl
InChIInChI=1S/C15H18ClNS/c1-10(2)11(3)18-9-13-8-12-6-4-5-7-14(12)17-15(13)16/h4-8,10-11H,9H2,1-3H3
InChIKeyZMOJETKSGFQJNC-UHFFFAOYSA-N
XLogP5.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)quinolin-2-amine
CID 107756549
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
CID 105353050
N-[(2-chloroquinolin-3-yl)methyl]-N,2-dimethylpropan-1-amine
CID 54938310
2-chloro-3-(1-phenylethoxymethyl)quinoline
CID 60921717
(2-chloroquinolin-3-yl)methanamine
CID 71748539
2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
CID 60652277
2-chloro-3-(1-ethoxypropan-2-yloxymethyl)quinoline
CID 103487973
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline
CID 60652062
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
3-benzyl-2-chloroquinoline
CID 14001237
2-(2-chloroquinolin-3-yl)ethanol
CID 116985217
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
CID 103706012

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline?
The IUPAC name of 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline (CID 107747458) is 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline.
What is the SMILES notation for 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline?
The canonical SMILES for 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline is CC(C)C(C)SCc1cc2ccccc2nc1Cl.
What is the InChIKey of 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline?
The InChIKey is ZMOJETKSGFQJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-10(2)11(3)18-9-13-8-12-6-4-5-7-14(12)17-15(13)16/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline?
2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline has a molecular weight of 279.84 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline is sourced from PubChem (CID 107747458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).