2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine

C8H11ClN2S — CID 12951532

IUPAC2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ncccc1Cl
InChIInChI=1S/C8H11ClN2S/c9-7-2-1-4-11-8(7)6-12-5-3-10/h1-2,4H,3,5-6,10H2
InChIKeyHTABEAIBEITBJS-UHFFFAOYSA-N
MW202.71 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine

2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine (PubChem CID 12951532) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine
PubChem CID12951532
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ncccc1Cl
InChIInChI=1S/C8H11ClN2S/c9-7-2-1-4-11-8(7)6-12-5-3-10/h1-2,4H,3,5-6,10H2
InChIKeyHTABEAIBEITBJS-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-Chloropyridin-2-yl)methanamine
CID 21069929
(4-Chloropyridin-2-yl)methanamine
CID 22727148
N-(4-Chlorophenyl)pyridine-2-methylamine
CID 639504
CID 15945764
CID 15945764
2-[(Pyridin-2-ylmethyl)amino]ethanethiol
CID 259626
2-[(Methylsulfanyl)methyl]pyridine
CID 265899
2-(1,3-Thiazolidin-2-yl)pyridine
CID 120770
3-Chloro-2-methylpyridine
CID 2762797
5-Chloro-2-(chloromethyl)pyridine
CID 14517151
N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
CID 5108871
2-Pyridinylmethyl imidothiocarbamate
CID 6340042
N'-cyano-3-(pyridin-2-ylmethylsulfanyl)propanimidamide
CID 12875779

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine (CID 12951532) is 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine is NCCSCc1ncccc1Cl.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine?
The InChIKey is HTABEAIBEITBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c9-7-2-1-4-11-8(7)6-12-5-3-10/h1-2,4H,3,5-6,10H2.
What are the key properties of 2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine?
2-[(3-chloro-2-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-[(3-chloro-2-pyridinyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 12951532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).