1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)

C15H25NO4S2 — CID 158208620

IUPAC1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)
SMILESCCC(=O)CCCSC(=O)CCC(=O)SCCNC(=O)CC
InChIInChI=1S/C15H25NO4S2/c1-3-12(17)6-5-10-21-14(19)7-8-15(20)22-11-9-16-13(18)4-2/h3-11H2,1-2H3,(H,16,18)
InChIKeyWJCYOGOZUQUPGJ-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.57
Rot. Bonds12

About 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)

1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate) (PubChem CID 158208620) has the molecular formula C15H25NO4S2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate).

Molecular Properties

Compound Name1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)
PubChem CID158208620
Molecular FormulaC15H25NO4S2
Molecular Weight347.50 g/mol
Exact Mass347.12
IUPAC Name1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)
SMILESCCC(=O)CCCSC(=O)CCC(=O)SCCNC(=O)CC
InChIInChI=1S/C15H25NO4S2/c1-3-12(17)6-5-10-21-14(19)7-8-15(20)22-11-9-16-13(18)4-2/h3-11H2,1-2H3,(H,16,18)
InChIKeyWJCYOGOZUQUPGJ-UHFFFAOYSA-N
XLogP2.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
CID 129026227
molecular hydrogen;N-(3-oxopentyl)propanamide
CID 142546391
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003
N-[2-[2-(2,8-dioxodecoxy)ethoxy]ethyl]propanamide
CID 58079400
8-oxo-N-propyldecanamide
CID 156819961
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
decan-3-one;N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;6-(2-propoxyethoxy)hexan-3-one;tridecan-3-one;undecane;undecan-3-one
CID 163571556
N-(3-aminopropyl)-5-oxoheptanamide
CID 91122270
N-(4-oxohexyl)octadecanamide
CID 90448629
N-(4-oxohexyl)pentadecanamide
CID 170421941
N-[2-(propanoylamino)ethyl]pentanamide
CID 108542545
N-(5-methylsulfanylpentyl)propanamide
CID 104920124

Frequently Asked Questions

What is the IUPAC name of 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)?
The IUPAC name of 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate) (CID 158208620) is 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate).
What is the SMILES notation for 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)?
The canonical SMILES for 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate) is CCC(=O)CCCSC(=O)CCC(=O)SCCNC(=O)CC.
What is the InChIKey of 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)?
The InChIKey is WJCYOGOZUQUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S2/c1-3-12(17)6-5-10-21-14(19)7-8-15(20)22-11-9-16-13(18)4-2/h3-11H2,1-2H3,(H,16,18).
What are the key properties of 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)?
1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate) has a molecular weight of 347.50 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate) is sourced from PubChem (CID 158208620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).