5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine

C8H8BrCl2NS — CID 103582712

IUPAC5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine
SMILESClCCCSc1ncc(Br)cc1Cl
InChIInChI=1S/C8H8BrCl2NS/c9-6-4-7(11)8(12-5-6)13-3-1-2-10/h4-5H,1-3H2
InChIKeyRBKPCAAGZQBCHD-UHFFFAOYSA-N
MW301.04 g/mol
LogP4.22
Rot. Bonds4

About 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine

5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine (PubChem CID 103582712) has the molecular formula C8H8BrCl2NS and a molecular weight of 301.04 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine.

Molecular Properties

Compound Name5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine
PubChem CID103582712
Molecular FormulaC8H8BrCl2NS
Molecular Weight301.04 g/mol
Exact Mass298.89
IUPAC Name5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine
SMILESClCCCSc1ncc(Br)cc1Cl
InChIInChI=1S/C8H8BrCl2NS/c9-6-4-7(11)8(12-5-6)13-3-1-2-10/h4-5H,1-3H2
InChIKeyRBKPCAAGZQBCHD-UHFFFAOYSA-N
XLogP4.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.04
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine?
The IUPAC name of 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine (CID 103582712) is 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine.
What is the SMILES notation for 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine?
The canonical SMILES for 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine is ClCCCSc1ncc(Br)cc1Cl.
What is the InChIKey of 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine?
The InChIKey is RBKPCAAGZQBCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrCl2NS/c9-6-4-7(11)8(12-5-6)13-3-1-2-10/h4-5H,1-3H2.
What are the key properties of 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine?
5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine has a molecular weight of 301.04 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine is sourced from PubChem (CID 103582712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).