6,8-bis(2-aminoethylsulfanyl)octanal

C12H26N2OS2 — CID 146199473

IUPAC6,8-bis(2-aminoethylsulfanyl)octanal
SMILESNCCSCCC(CCCCC=O)SCCN
InChIInChI=1S/C12H26N2OS2/c13-6-10-16-9-5-12(17-11-7-14)4-2-1-3-8-15/h8,12H,1-7,9-11,13-14H2
InChIKeyFFXJAAJZNHTUTR-UHFFFAOYSA-N
MW278.49 g/mol
LogP1.89
Rot. Bonds13

About 6,8-bis(2-aminoethylsulfanyl)octanal

6,8-bis(2-aminoethylsulfanyl)octanal (PubChem CID 146199473) has the molecular formula C12H26N2OS2 and a molecular weight of 278.49 g/mol. Its IUPAC name is 6,8-bis(2-aminoethylsulfanyl)octanal.

Molecular Properties

Compound Name6,8-bis(2-aminoethylsulfanyl)octanal
PubChem CID146199473
Molecular FormulaC12H26N2OS2
Molecular Weight278.49 g/mol
Exact Mass278.15
IUPAC Name6,8-bis(2-aminoethylsulfanyl)octanal
SMILESNCCSCCC(CCCCC=O)SCCN
InChIInChI=1S/C12H26N2OS2/c13-6-10-16-9-5-12(17-11-7-14)4-2-1-3-8-15/h8,12H,1-7,9-11,13-14H2
InChIKeyFFXJAAJZNHTUTR-UHFFFAOYSA-N
XLogP1.89
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;pentanedial
CID 19882033
2-(2-aminoethylsulfanyl)propane-1,3-diamine
CID 87634594
2-decyl-3-pentylnonanedial
CID 57219522
N-[2-(2-aminoethylsulfanyl)ethyl]formamide
CID 59921323
20-amino-20-hydroxyicosanal
CID 89131353
8-aminooctanal;7-methoxytetradecane;propane
CID 168894528
pentadecanedial
CID 22887412
pentanedial;silane
CID 173075190
hydron;pentanedial
CID 87858118
4-aminobutanal;ethane
CID 91518862
8-aminodecanal
CID 173156180
4-heptylsulfanylbutanal
CID 173393957

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(2-aminoethylsulfanyl)octanal?
The IUPAC name of 6,8-bis(2-aminoethylsulfanyl)octanal (CID 146199473) is 6,8-bis(2-aminoethylsulfanyl)octanal.
What is the SMILES notation for 6,8-bis(2-aminoethylsulfanyl)octanal?
The canonical SMILES for 6,8-bis(2-aminoethylsulfanyl)octanal is NCCSCCC(CCCCC=O)SCCN.
What is the InChIKey of 6,8-bis(2-aminoethylsulfanyl)octanal?
The InChIKey is FFXJAAJZNHTUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS2/c13-6-10-16-9-5-12(17-11-7-14)4-2-1-3-8-15/h8,12H,1-7,9-11,13-14H2.
What are the key properties of 6,8-bis(2-aminoethylsulfanyl)octanal?
6,8-bis(2-aminoethylsulfanyl)octanal has a molecular weight of 278.49 g/mol, XLogP of 1.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(2-aminoethylsulfanyl)octanal is sourced from PubChem (CID 146199473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).