2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol

C8H11ClN2S — CID 54181073

IUPAC2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol
SMILESSCCNCc1ncccc1Cl
InChIInChI=1S/C8H11ClN2S/c9-7-2-1-3-11-8(7)6-10-4-5-12/h1-3,10,12H,4-6H2
InChIKeyPBVHVDYIIUXRDY-UHFFFAOYSA-N
MW202.71 g/mol
LogP1.75
Rot. Bonds4

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

2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol (PubChem CID 54181073) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol
PubChem CID54181073
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol
SMILESSCCNCc1ncccc1Cl
InChIInChI=1S/C8H11ClN2S/c9-7-2-1-3-11-8(7)6-10-4-5-12/h1-3,10,12H,4-6H2
InChIKeyPBVHVDYIIUXRDY-UHFFFAOYSA-N
XLogP1.75
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-chloro-2-pyridinyl)methylamino]ethanethiol?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol (CID 54181073) is 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol is SCCNCc1ncccc1Cl.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol?
The InChIKey is PBVHVDYIIUXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c9-7-2-1-3-11-8(7)6-10-4-5-12/h1-3,10,12H,4-6H2.
What are the key properties of 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol?
2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol has a molecular weight of 202.71 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol is sourced from PubChem (CID 54181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).