2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline

C17H13Cl2NS2 — CID 7434035

IUPAC2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
SMILESCSc1ccc2cc(CSc3ccc(Cl)cc3)c(Cl)nc2c1
InChIInChI=1S/C17H13Cl2NS2/c1-21-15-5-2-11-8-12(17(19)20-16(11)9-15)10-22-14-6-3-13(18)4-7-14/h2-9H,10H2,1H3
InChIKeyGFIUHCCUYZWXHU-UHFFFAOYSA-N
MW366.34 g/mol
LogP6.56
Rot. Bonds4

About 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline

2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline (PubChem CID 7434035) has the molecular formula C17H13Cl2NS2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline.

Molecular Properties

Compound Name2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
PubChem CID7434035
Molecular FormulaC17H13Cl2NS2
Molecular Weight366.34 g/mol
Exact Mass364.99
IUPAC Name2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
SMILESCSc1ccc2cc(CSc3ccc(Cl)cc3)c(Cl)nc2c1
InChIInChI=1S/C17H13Cl2NS2/c1-21-15-5-2-11-8-12(17(19)20-16(11)9-15)10-22-14-6-3-13(18)4-7-14/h2-9H,10H2,1H3
InChIKeyGFIUHCCUYZWXHU-UHFFFAOYSA-N
XLogP6.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline?
The IUPAC name of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline (CID 7434035) is 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline.
What is the SMILES notation for 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline?
The canonical SMILES for 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline is CSc1ccc2cc(CSc3ccc(Cl)cc3)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline?
The InChIKey is GFIUHCCUYZWXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NS2/c1-21-15-5-2-11-8-12(17(19)20-16(11)9-15)10-22-14-6-3-13(18)4-7-14/h2-9H,10H2,1H3.
What are the key properties of 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline?
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline has a molecular weight of 366.34 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline is sourced from PubChem (CID 7434035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).