[2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone

C14H14N2OS — CID 70435745

IUPAC[2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone
SMILESCC(N)Sc1ncccc1C(=O)c1ccccc1
InChIInChI=1S/C14H14N2OS/c1-10(15)18-14-12(8-5-9-16-14)13(17)11-6-3-2-4-7-11/h2-10H,15H2,1H3
InChIKeyJUMYKGPLECRGGR-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.71
Rot. Bonds4

About [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone

[2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone (PubChem CID 70435745) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone
PubChem CID70435745
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name[2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone
SMILESCC(N)Sc1ncccc1C(=O)c1ccccc1
InChIInChI=1S/C14H14N2OS/c1-10(15)18-14-12(8-5-9-16-14)13(17)11-6-3-2-4-7-11/h2-10H,15H2,1H3
InChIKeyJUMYKGPLECRGGR-UHFFFAOYSA-N
XLogP2.71
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone?
The IUPAC name of [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone (CID 70435745) is [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone.
What is the SMILES notation for [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone?
The canonical SMILES for [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone is CC(N)Sc1ncccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone?
The InChIKey is JUMYKGPLECRGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10(15)18-14-12(8-5-9-16-14)13(17)11-6-3-2-4-7-11/h2-10H,15H2,1H3.
What are the key properties of [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone?
[2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone has a molecular weight of 258.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethylsulfanyl)-3-pyridinyl]-phenylmethanone is sourced from PubChem (CID 70435745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).