butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate

C11H16N2O2S — CID 43301744

IUPACbutyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1ccc(N)nc1
InChIInChI=1S/C11H16N2O2S/c1-2-3-6-15-11(14)8-16-9-4-5-10(12)13-7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,12,13)
InChIKeyZYPKTKGUIDGFRD-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.10
Rot. Bonds6

About butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate

butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate (PubChem CID 43301744) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
PubChem CID43301744
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namebutyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1ccc(N)nc1
InChIInChI=1S/C11H16N2O2S/c1-2-3-6-15-11(14)8-16-9-4-5-10(12)13-7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,12,13)
InChIKeyZYPKTKGUIDGFRD-UHFFFAOYSA-N
XLogP2.10
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate (CID 43301744) is butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate is CCCCOC(=O)CSc1ccc(N)nc1.
What is the InChIKey of butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate?
The InChIKey is ZYPKTKGUIDGFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-3-6-15-11(14)8-16-9-4-5-10(12)13-7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,12,13).
What are the key properties of butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate?
butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate has a molecular weight of 240.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 43301744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).