S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate

C9H18N2O2S — CID 58608933

IUPACS-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCN
InChIInChI=1S/C9H18N2O2S/c1-8(12)14-7-9(13)11-6-4-2-3-5-10/h2-7,10H2,1H3,(H,11,13)
InChIKeyVDOCRJBXQDWXSA-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.51
Rot. Bonds7

About S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate

S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate (PubChem CID 58608933) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate
PubChem CID58608933
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameS-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCN
InChIInChI=1S/C9H18N2O2S/c1-8(12)14-7-9(13)11-6-4-2-3-5-10/h2-7,10H2,1H3,(H,11,13)
InChIKeyVDOCRJBXQDWXSA-UHFFFAOYSA-N
XLogP0.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Acetic acid, thio-, S-2-(4-aminobutyramido)ethyl ester, hydrobromide
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Propanamide, N-[2-(hexylthio)ethyl]-
CID 113635
2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide;hydrochloride
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2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride
CID 118721823
N,N'-(thiodi-2,1-ethanediyl)diacetamide
CID 2053712
N-[2-(Acetylsulfanyl)ethyl]-4-aminobutanimidic acid--hydrogen bromide (1/1)
CID 49796293
[2-(Butylamino)-2-oxoethyl]-dimethylsulfanium bromide
CID 118713944
2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride
CID 118721818
N-thenylacetamide
CID 80403605
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CID 82685

Frequently Asked Questions

What is the IUPAC name of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate (CID 58608933) is S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCN.
What is the InChIKey of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate?
The InChIKey is VDOCRJBXQDWXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-8(12)14-7-9(13)11-6-4-2-3-5-10/h2-7,10H2,1H3,(H,11,13).
What are the key properties of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate?
S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate has a molecular weight of 218.32 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58608933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).