3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione

C9H17NO2S — CID 88893096

IUPAC3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione
SMILESCNCCSC(CC(C)=O)C(C)=O
InChIInChI=1S/C9H17NO2S/c1-7(11)6-9(8(2)12)13-5-4-10-3/h9-10H,4-6H2,1-3H3
InChIKeyZXYHYBXZZSUISM-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.88
Rot. Bonds7

About 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione

3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione (PubChem CID 88893096) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione.

Molecular Properties

Compound Name3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione
PubChem CID88893096
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione
SMILESCNCCSC(CC(C)=O)C(C)=O
InChIInChI=1S/C9H17NO2S/c1-7(11)6-9(8(2)12)13-5-4-10-3/h9-10H,4-6H2,1-3H3
InChIKeyZXYHYBXZZSUISM-UHFFFAOYSA-N
XLogP0.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(methylamino)ethyl] ethanethioate
CID 23093471
4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
CID 162735305
N-ethyl-2-methylsulfanyl-4-oxopentanamide
CID 148645996
N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]acetamide
CID 87109583
4-methyl-5-(methylamino)pentan-2-one
CID 20632141
N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide
CID 170415525
(3R)-3-amino-5-(methylamino)pentan-2-one
CID 88569461
3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione
CID 157359882
3-acetylhexane-2,5-dione;titanium
CID 87654049
N-methyl-2-(2-methylcycloprop-2-en-1-yl)sulfanyl-4-oxopentanamide
CID 166878939
nickel;pentane-2,4-dione
CID 158705791
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione?
The IUPAC name of 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione (CID 88893096) is 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione.
What is the SMILES notation for 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione?
The canonical SMILES for 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione is CNCCSC(CC(C)=O)C(C)=O.
What is the InChIKey of 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione?
The InChIKey is ZXYHYBXZZSUISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(11)6-9(8(2)12)13-5-4-10-3/h9-10H,4-6H2,1-3H3.
What are the key properties of 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione?
3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione has a molecular weight of 203.31 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione is sourced from PubChem (CID 88893096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).