2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol

C8H10ClFN2S — CID 54449157

IUPAC2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol
SMILESFc1ncc(CNCCS)cc1Cl
InChIInChI=1S/C8H10ClFN2S/c9-7-3-6(4-11-1-2-13)5-12-8(7)10/h3,5,11,13H,1-2,4H2
InChIKeyWTSAAFSXULGRBN-UHFFFAOYSA-N
MW220.70 g/mol
LogP1.89
Rot. Bonds4

About 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol

2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol (PubChem CID 54449157) has the molecular formula C8H10ClFN2S and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol
PubChem CID54449157
Molecular FormulaC8H10ClFN2S
Molecular Weight220.70 g/mol
Exact Mass220.02
IUPAC Name2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol
SMILESFc1ncc(CNCCS)cc1Cl
InChIInChI=1S/C8H10ClFN2S/c9-7-3-6(4-11-1-2-13)5-12-8(7)10/h3,5,11,13H,1-2,4H2
InChIKeyWTSAAFSXULGRBN-UHFFFAOYSA-N
XLogP1.89
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 51.89
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol?
The IUPAC name of 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol (CID 54449157) is 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol is Fc1ncc(CNCCS)cc1Cl.
What is the InChIKey of 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol?
The InChIKey is WTSAAFSXULGRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2S/c9-7-3-6(4-11-1-2-13)5-12-8(7)10/h3,5,11,13H,1-2,4H2.
What are the key properties of 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol?
2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol has a molecular weight of 220.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-fluoro-3-pyridinyl)methylamino]ethanethiol is sourced from PubChem (CID 54449157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).