5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one

C9H15NO2S2 — CID 158659403

IUPAC5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one
SMILESCSSCCCC(=O)/C=N/CC(C)=O
InChIInChI=1S/C9H15NO2S2/c1-8(11)6-10-7-9(12)4-3-5-14-13-2/h7H,3-6H2,1-2H3/b10-7+
InChIKeyUOANQULUQQBNHL-JXMROGBWSA-N
MW233.36 g/mol
LogP2.01
Rot. Bonds8

About 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one

5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one (PubChem CID 158659403) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one.

Molecular Properties

Compound Name5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one
PubChem CID158659403
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one
SMILESCSSCCCC(=O)/C=N/CC(C)=O
InChIInChI=1S/C9H15NO2S2/c1-8(11)6-10-7-9(12)4-3-5-14-13-2/h7H,3-6H2,1-2H3/b10-7+
InChIKeyUOANQULUQQBNHL-JXMROGBWSA-N
XLogP2.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid
CID 158659408
4-(methyldisulfanyl)butanamide
CID 163680091
N-[(Z)-ethylideneamino]-3-(methyldisulfanyl)propanamide
CID 91271844
sodium;hydride;4-methylsulfanylbutan-2-one
CID 175274491
4-methylsulfanyl-N-(propan-2-ylideneamino)butanamide
CID 123474308
1-(methyldisulfanyl)pentan-3-one
CID 91237691
(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
CID 134600091
3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one
CID 134600084
1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one
CID 143480821
1-hydroxyiminopentan-2-one
CID 6410471
(1E)-10-(dimethylamino)-1-hydroxyiminodecan-2-one
CID 17027005
[(10Z)-10-hydroxyimino-9-oxodecyl]-trimethylazanium
CID 6412547

Frequently Asked Questions

What is the IUPAC name of 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one?
The IUPAC name of 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one (CID 158659403) is 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one.
What is the SMILES notation for 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one?
The canonical SMILES for 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one is CSSCCCC(=O)/C=N/CC(C)=O.
What is the InChIKey of 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one?
The InChIKey is UOANQULUQQBNHL-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-8(11)6-10-7-9(12)4-3-5-14-13-2/h7H,3-6H2,1-2H3/b10-7+.
What are the key properties of 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one?
5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one has a molecular weight of 233.36 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methyldisulfanyl)-1-(2-oxopropylimino)pentan-2-one is sourced from PubChem (CID 158659403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).