S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

C14H26N2O3S — CID 11659463

IUPACS-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCCN(CC)C(=O)CCCCCNC(=O)CSC(C)=O
InChIInChI=1S/C14H26N2O3S/c1-4-16(5-2)14(19)9-7-6-8-10-15-13(18)11-20-12(3)17/h4-11H2,1-3H3,(H,15,18)
InChIKeyRLOJEIHXLYBONE-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.81
Rot. Bonds10

About S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 11659463) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
PubChem CID11659463
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC NameS-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCCN(CC)C(=O)CCCCCNC(=O)CSC(C)=O
InChIInChI=1S/C14H26N2O3S/c1-4-16(5-2)14(19)9-7-6-8-10-15-13(18)11-20-12(3)17/h4-11H2,1-3H3,(H,15,18)
InChIKeyRLOJEIHXLYBONE-UHFFFAOYSA-N
XLogP1.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

N-[(3S)-2-oxothiolan-3-yl]hexanamide
CID 50991459
Acetic acid, thio-, S-2-(4-aminobutyramido)ethyl ester, hydrobromide
CID 57217
N-[2-(Acetylsulfanyl)ethyl]-4-aminobutanimidic acid--hydrogen bromide (1/1)
CID 49796293
N,N'-Dihexyl thiodiglicolic acid amide
CID 588868
N-[2-(2-aminoethyldisulfanyl)ethyl]hexanamide
CID 52911769
3-[2-(Diethylamino)ethylsulfanyl]azepan-2-one
CID 84585989
S-[2-(4-aminobutanoylamino)ethyl] ethanethioate
CID 57218
N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide
CID 139969779
5-[[2-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride
CID 154975784
N,N'-Dibutyl 4-thiaheptanedioic acid amide
CID 567941
N-(3methylthiopropyl) capric amide
CID 129727718
1,8-Dithio-5,12-diazatetradeca-4,13-dione
CID 129797065

Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (CID 11659463) is S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is CCN(CC)C(=O)CCCCCNC(=O)CSC(C)=O.
What is the InChIKey of S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is RLOJEIHXLYBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-16(5-2)14(19)9-7-6-8-10-15-13(18)11-20-12(3)17/h4-11H2,1-3H3,(H,15,18).
What are the key properties of S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 302.44 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11659463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).