1-amino-3-(disulfanyl)-3-methylbutan-2-one

C5H11NOS2 — CID 166803103

IUPAC1-amino-3-(disulfanyl)-3-methylbutan-2-one
SMILESCC(C)(SS)C(=O)CN
InChIInChI=1S/C5H11NOS2/c1-5(2,9-8)4(7)3-6/h8H,3,6H2,1-2H3
InChIKeyFWOIRRABXYAOOC-UHFFFAOYSA-N
MW165.28 g/mol
LogP0.87
Rot. Bonds3

About 1-amino-3-(disulfanyl)-3-methylbutan-2-one

1-amino-3-(disulfanyl)-3-methylbutan-2-one (PubChem CID 166803103) has the molecular formula C5H11NOS2 and a molecular weight of 165.28 g/mol. Its IUPAC name is 1-amino-3-(disulfanyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-amino-3-(disulfanyl)-3-methylbutan-2-one
PubChem CID166803103
Molecular FormulaC5H11NOS2
Molecular Weight165.28 g/mol
Exact Mass165.03
IUPAC Name1-amino-3-(disulfanyl)-3-methylbutan-2-one
SMILESCC(C)(SS)C(=O)CN
InChIInChI=1S/C5H11NOS2/c1-5(2,9-8)4(7)3-6/h8H,3,6H2,1-2H3
InChIKeyFWOIRRABXYAOOC-UHFFFAOYSA-N
XLogP0.87
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-methoxy-3-methylbutan-2-one
CID 103022654
2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide
CID 155400357
1-amino-4,4-dimethylpentan-2-one
CID 54132585
4-amino-2-ethyl-2-hydroxy-3-oxobutanoic acid
CID 87110855
4-amino-2-ethyl-2-hydroxy-3-oxobutanoic acid;azane
CID 173280031
azane;ethyl 4-amino-2-hydroxy-2-methyl-3-oxobutanoate;oxalic acid
CID 87661931
3-amino-3-methylbutan-2-one
CID 4913006
tert-butyl 2-aminoacetate;ethane
CID 143116857
2,2-dimethyl-3-methylsulfanylpropanamide
CID 89453216
dimethyl 2-(disulfanyl)-2-methylpropanedioate
CID 21141917
3-(3-aminopropylsulfanyl)-3-methylbutan-2-one
CID 118884330
ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
CID 88603843

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(disulfanyl)-3-methylbutan-2-one?
The IUPAC name of 1-amino-3-(disulfanyl)-3-methylbutan-2-one (CID 166803103) is 1-amino-3-(disulfanyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-amino-3-(disulfanyl)-3-methylbutan-2-one?
The canonical SMILES for 1-amino-3-(disulfanyl)-3-methylbutan-2-one is CC(C)(SS)C(=O)CN.
What is the InChIKey of 1-amino-3-(disulfanyl)-3-methylbutan-2-one?
The InChIKey is FWOIRRABXYAOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS2/c1-5(2,9-8)4(7)3-6/h8H,3,6H2,1-2H3.
What are the key properties of 1-amino-3-(disulfanyl)-3-methylbutan-2-one?
1-amino-3-(disulfanyl)-3-methylbutan-2-one has a molecular weight of 165.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(disulfanyl)-3-methylbutan-2-one is sourced from PubChem (CID 166803103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).