2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine

C12H19ClN2S — CID 83267824

IUPAC2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1cc(Cl)ncc1C
InChIInChI=1S/C12H19ClN2S/c1-4-15(5-2)6-7-16-11-8-12(13)14-9-10(11)3/h8-9H,4-7H2,1-3H3
InChIKeyABLOOECTUIENKK-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.48
Rot. Bonds6

About 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine

2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine (PubChem CID 83267824) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine
PubChem CID83267824
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1cc(Cl)ncc1C
InChIInChI=1S/C12H19ClN2S/c1-4-15(5-2)6-7-16-11-8-12(13)14-9-10(11)3/h8-9H,4-7H2,1-3H3
InChIKeyABLOOECTUIENKK-UHFFFAOYSA-N
XLogP3.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.48
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-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine (CID 83267824) is 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSc1cc(Cl)ncc1C.
What is the InChIKey of 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine?
The InChIKey is ABLOOECTUIENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-4-15(5-2)6-7-16-11-8-12(13)14-9-10(11)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine?
2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine has a molecular weight of 258.82 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 83267824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).