S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate

C15H23NO2S — CID 14499990

IUPACS-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H23NO2S/c1-9(17)19-3-2-14(18)16-15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,2-8H2,1H3,(H,16,18)
InChIKeyQFPHLYUUDMRYAP-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.60
Rot. Bonds4

About S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate

S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate (PubChem CID 14499990) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate
PubChem CID14499990
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameS-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H23NO2S/c1-9(17)19-3-2-14(18)16-15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,2-8H2,1H3,(H,16,18)
InChIKeyQFPHLYUUDMRYAP-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate 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 S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate (CID 14499990) is S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate?
The InChIKey is QFPHLYUUDMRYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-9(17)19-3-2-14(18)16-15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,2-8H2,1H3,(H,16,18).
What are the key properties of S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate?
S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate has a molecular weight of 281.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 14499990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).