2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline

C18H16ClNS — CID 60652277

IUPAC2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
SMILESCc1ccc(C)c(SCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C18H16ClNS/c1-12-7-8-13(2)17(9-12)21-11-15-10-14-5-3-4-6-16(14)20-18(15)19/h3-10H,11H2,1-2H3
InChIKeyLWWQOGVFTQKVCE-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.80
Rot. Bonds3

About 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline

2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline (PubChem CID 60652277) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
PubChem CID60652277
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
SMILESCc1ccc(C)c(SCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C18H16ClNS/c1-12-7-8-13(2)17(9-12)21-11-15-10-14-5-3-4-6-16(14)20-18(15)19/h3-10H,11H2,1-2H3
InChIKeyLWWQOGVFTQKVCE-UHFFFAOYSA-N
XLogP5.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.80
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

4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline
CID 79129044
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline
CID 60652062
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
2-chloro-3-(3-methylbutan-2-ylsulfanylmethyl)quinoline
CID 107747458
2-chloro-6-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 79040235
2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 9458418
(2-chloroquinolin-3-yl)methanamine
CID 71748539
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
2-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 52562461
5-[(2-chloroquinolin-3-yl)methylsulfanyl]pyridin-2-amine
CID 43302005
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
3-(2-chloroquinolin-3-yl)-N-methylpropan-1-amine
CID 116985191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline?
The IUPAC name of 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline (CID 60652277) is 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline?
The canonical SMILES for 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline is Cc1ccc(C)c(SCc2cc3ccccc3nc2Cl)c1.
What is the InChIKey of 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline?
The InChIKey is LWWQOGVFTQKVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-12-7-8-13(2)17(9-12)21-11-15-10-14-5-3-4-6-16(14)20-18(15)19/h3-10H,11H2,1-2H3.
What are the key properties of 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline?
2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline has a molecular weight of 313.85 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline is sourced from PubChem (CID 60652277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).