4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one

C9H19NOS2 — CID 122647595

IUPAC4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
SMILESCNC(CSSC(C)(C)C)C(C)=O
InChIInChI=1S/C9H19NOS2/c1-7(11)8(10-5)6-12-13-9(2,3)4/h8,10H,6H2,1-5H3
InChIKeyHILJXPZKGLBAOB-UHFFFAOYSA-N
MW221.39 g/mol
LogP2.34
Rot. Bonds5

About 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one

4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one (PubChem CID 122647595) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
PubChem CID122647595
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
SMILESCNC(CSSC(C)(C)C)C(C)=O
InChIInChI=1S/C9H19NOS2/c1-7(11)8(10-5)6-12-13-9(2,3)4/h8,10H,6H2,1-5H3
InChIKeyHILJXPZKGLBAOB-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
CID 170273125
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
CID 176893883
(2S)-3-(tert-butyldisulfanyl)-2-hydrazinylpropanoyl iodide
CID 90160125
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
CID 159352982
(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
CID 149056505
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
CID 91008719
(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
CID 58619794
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one?
The IUPAC name of 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one (CID 122647595) is 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one?
The canonical SMILES for 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one is CNC(CSSC(C)(C)C)C(C)=O.
What is the InChIKey of 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one?
The InChIKey is HILJXPZKGLBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-7(11)8(10-5)6-12-13-9(2,3)4/h8,10H,6H2,1-5H3.
What are the key properties of 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one?
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one has a molecular weight of 221.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 122647595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).