N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one

C12H26N2O2S2 — CID 145061866

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one
SMILESCCCC(=O)C(C)C.NCCSSCCNC=O
InChIInChI=1S/C7H14O.C5H12N2OS2/c1-4-5-7(8)6(2)3;6-1-3-9-10-4-2-7-5-8/h6H,4-5H2,1-3H3;5H,1-4,6H2,(H,7,8)
InChIKeyIRROCURZSGKWKG-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.08
Rot. Bonds10

About N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one

N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one (PubChem CID 145061866) has the molecular formula C12H26N2O2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one
PubChem CID145061866
Molecular FormulaC12H26N2O2S2
Molecular Weight294.49 g/mol
Exact Mass294.14
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one
SMILESCCCC(=O)C(C)C.NCCSSCCNC=O
InChIInChI=1S/C7H14O.C5H12N2OS2/c1-4-5-7(8)6(2)3;6-1-3-9-10-4-2-7-5-8/h6H,4-5H2,1-3H3;5H,1-4,6H2,(H,7,8)
InChIKeyIRROCURZSGKWKG-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.08
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methane;N-(10-methyl-9-oxoundecyl)formamide
CID 176664599
4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
CID 162735305
N-[2-(2-aminoethylsulfanyl)ethyl]formamide
CID 59921323
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-(3-methyl-2-oxobutyl)formamide
CID 64997253
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
CID 137414893
4-methyl-1-(methylsulfanylmethylamino)pentan-3-one
CID 139518847
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
ethyl 3-aminopropanoate;ethyl 3-formamidopropanoate
CID 19964836
1-amino-2-methylhexan-3-one
CID 116564408

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one (CID 145061866) is N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one is CCCC(=O)C(C)C.NCCSSCCNC=O.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one?
The InChIKey is IRROCURZSGKWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C5H12N2OS2/c1-4-5-7(8)6(2)3;6-1-3-9-10-4-2-7-5-8/h6H,4-5H2,1-3H3;5H,1-4,6H2,(H,7,8).
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one?
N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one has a molecular weight of 294.49 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one is sourced from PubChem (CID 145061866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).