4-amino-3-sulfanylbutan-2-one

C4H9NOS — CID 54421211

IUPAC4-amino-3-sulfanylbutan-2-one
SMILESCC(=O)C(S)CN
InChIInChI=1S/C4H9NOS/c1-3(6)4(7)2-5/h4,7H,2,5H2,1H3
InChIKeyHIDNBRRMSIYCEM-UHFFFAOYSA-N
MW119.19 g/mol
LogP-0.17
Rot. Bonds2

About 4-amino-3-sulfanylbutan-2-one

4-amino-3-sulfanylbutan-2-one (PubChem CID 54421211) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is 4-amino-3-sulfanylbutan-2-one.

Molecular Properties

Compound Name4-amino-3-sulfanylbutan-2-one
PubChem CID54421211
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name4-amino-3-sulfanylbutan-2-one
SMILESCC(=O)C(S)CN
InChIInChI=1S/C4H9NOS/c1-3(6)4(7)2-5/h4,7H,2,5H2,1H3
InChIKeyHIDNBRRMSIYCEM-UHFFFAOYSA-N
XLogP-0.17
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-sulfanylpropanamide
CID 130829110
1,4-diamino-2-sulfanylpentan-3-one
CID 88697287
4-amino-3-hydroxybutan-2-one
CID 22025309
(4S)-3-amino-4-sulfanylpentan-2-one
CID 118374887
N-methyl-4-oxo-3-sulfanylpentanamide
CID 130374131
4-amino-3-hydroxybutan-2-one;molecular hydrogen
CID 144542885
acetamide;2-aminoethane-1,1-diol
CID 174289451
acetic acid;copper;2-methylpropan-1-amine
CID 88782115
1-amino-3-oxobutane-2-sulfonic acid
CID 18617870
CID 173365109
CID 173365109
ethane-1,1,2-triamine;technetium(5+);pentaacetate
CID 173284833
acetic acid;methanediamine
CID 162329452

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-sulfanylbutan-2-one?
The IUPAC name of 4-amino-3-sulfanylbutan-2-one (CID 54421211) is 4-amino-3-sulfanylbutan-2-one.
What is the SMILES notation for 4-amino-3-sulfanylbutan-2-one?
The canonical SMILES for 4-amino-3-sulfanylbutan-2-one is CC(=O)C(S)CN.
What is the InChIKey of 4-amino-3-sulfanylbutan-2-one?
The InChIKey is HIDNBRRMSIYCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-3(6)4(7)2-5/h4,7H,2,5H2,1H3.
What are the key properties of 4-amino-3-sulfanylbutan-2-one?
4-amino-3-sulfanylbutan-2-one has a molecular weight of 119.19 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-sulfanylbutan-2-one is sourced from PubChem (CID 54421211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).