1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine

C9H13ClN2S — CID 79240487

IUPAC1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1cccc(Cl)n1
InChIInChI=1S/C9H13ClN2S/c1-7(11)5-13-6-8-3-2-4-9(10)12-8/h2-4,7H,5-6,11H2,1H3
InChIKeyDUTBWLXQRHOZOM-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.32
Rot. Bonds4

About 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine

1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine (PubChem CID 79240487) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine
PubChem CID79240487
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1cccc(Cl)n1
InChIInChI=1S/C9H13ClN2S/c1-7(11)5-13-6-8-3-2-4-9(10)12-8/h2-4,7H,5-6,11H2,1H3
InChIKeyDUTBWLXQRHOZOM-UHFFFAOYSA-N
XLogP2.32
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.32
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 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine (CID 79240487) is 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine is CC(N)CSCc1cccc(Cl)n1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine?
The InChIKey is DUTBWLXQRHOZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-7(11)5-13-6-8-3-2-4-9(10)12-8/h2-4,7H,5-6,11H2,1H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine?
1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine has a molecular weight of 216.74 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 79240487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).