S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate

C15H23NO2S — CID 54507395

IUPACS-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO2S/c1-10(17)19-3-2-14(18)16-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-9H2,1H3,(H,16,18)
InChIKeyYGRNNFVJGDIJMU-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.74
Rot. Bonds4

About S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate

S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate (PubChem CID 54507395) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate
PubChem CID54507395
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameS-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO2S/c1-10(17)19-3-2-14(18)16-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-9H2,1H3,(H,16,18)
InChIKeyYGRNNFVJGDIJMU-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 3265626
Acetamide, 2-mercapto-N-(1-adamantyl)-
CID 584968
S-ethyl 1-adamantylthiocarbamate
CID 2842873
N-(1-adamantyl)(1-adamantylthio)acetamide
CID 15505370
N-(1-adamantyl)-2-butylsulfanylacetamide
CID 3354791
N-(1-adamantyl)tetrahydro-3-thiophenecarboxamide 1,1-dioxide
CID 3665090
2-[(2-Aminoethyl)thio]-N-tricyclo[3.3.1.13,7]dec-1-ylacetamide
CID 4265883
S-[3-(2-adamantylamino)-3-oxopropyl] ethanethioate
CID 14499990
[2-(1-Adamantylamino)-2-oxoethyl]-dimethylsulfanium
CID 23535009
N-(1-adamantyl)-3-sulfanylpropanamide
CID 56996748
N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
CID 59349913
N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide
CID 163781735

Frequently Asked Questions

What is the IUPAC name of S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate (CID 54507395) is S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate?
The InChIKey is YGRNNFVJGDIJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10(17)19-3-2-14(18)16-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-9H2,1H3,(H,16,18).
What are the key properties of S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate?
S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate has a molecular weight of 281.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 54507395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).