[2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine

C10H13ClN2S — CID 115036950

IUPAC[2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine
SMILESNCc1cc(C2CCSC2)cnc1Cl
InChIInChI=1S/C10H13ClN2S/c11-10-8(4-12)3-9(5-13-10)7-1-2-14-6-7/h3,5,7H,1-2,4,6,12H2
InChIKeyPPMJBVLYPMIYCX-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.41
Rot. Bonds2

About [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine

[2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine (PubChem CID 115036950) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine
PubChem CID115036950
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name[2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine
SMILESNCc1cc(C2CCSC2)cnc1Cl
InChIInChI=1S/C10H13ClN2S/c11-10-8(4-12)3-9(5-13-10)7-1-2-14-6-7/h3,5,7H,1-2,4,6,12H2
InChIKeyPPMJBVLYPMIYCX-UHFFFAOYSA-N
XLogP2.41
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine?
The IUPAC name of [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine (CID 115036950) is [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine.
What is the SMILES notation for [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine?
The canonical SMILES for [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine is NCc1cc(C2CCSC2)cnc1Cl.
What is the InChIKey of [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine?
The InChIKey is PPMJBVLYPMIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c11-10-8(4-12)3-9(5-13-10)7-1-2-14-6-7/h3,5,7H,1-2,4,6,12H2.
What are the key properties of [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine?
[2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine has a molecular weight of 228.75 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(thiolan-3-yl)-3-pyridinyl]methanamine is sourced from PubChem (CID 115036950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).