2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine

C8H11ClN2S — CID 62470906

IUPAC2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ccnc(Cl)c1
InChIInChI=1S/C8H11ClN2S/c9-8-5-7(1-3-11-8)6-12-4-2-10/h1,3,5H,2,4,6,10H2
InChIKeyJPGXERNMCOEMQJ-UHFFFAOYSA-N
MW202.71 g/mol
LogP1.93
Rot. Bonds4

About 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine

2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine (PubChem CID 62470906) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine
PubChem CID62470906
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ccnc(Cl)c1
InChIInChI=1S/C8H11ClN2S/c9-8-5-7(1-3-11-8)6-12-4-2-10/h1,3,5H,2,4,6,10H2
InChIKeyJPGXERNMCOEMQJ-UHFFFAOYSA-N
XLogP1.93
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine (CID 62470906) is 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine is NCCSCc1ccnc(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine?
The InChIKey is JPGXERNMCOEMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c9-8-5-7(1-3-11-8)6-12-4-2-10/h1,3,5H,2,4,6,10H2.
What are the key properties of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine?
2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine has a molecular weight of 202.71 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 62470906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).