cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate

C8H14CsNO3S — CID 166106148

IUPACcesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
SMILESCOC(=O)C(NC(C)=O)C(C)(C)[S-].[Cs+]
InChIInChI=1S/C8H15NO3S.Cs/c1-5(10)9-6(7(11)12-4)8(2,3)13;/h6,13H,1-4H3,(H,9,10);/q;+1/p-1
InChIKeyJWJLBKBWIXHWBI-UHFFFAOYSA-M
MW337.18 g/mol
LogP-3.01
Rot. Bonds3

About cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate

cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate (PubChem CID 166106148) has the molecular formula C8H14CsNO3S and a molecular weight of 337.18 g/mol. Its IUPAC name is cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate.

Molecular Properties

Compound Namecesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
PubChem CID166106148
Molecular FormulaC8H14CsNO3S
Molecular Weight337.18 g/mol
Exact Mass336.97
IUPAC Namecesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
SMILESCOC(=O)C(NC(C)=O)C(C)(C)[S-].[Cs+]
InChIInChI=1S/C8H15NO3S.Cs/c1-5(10)9-6(7(11)12-4)8(2,3)13;/h6,13H,1-4H3,(H,9,10);/q;+1/p-1
InChIKeyJWJLBKBWIXHWBI-UHFFFAOYSA-M
XLogP-3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-acetamidopropanoate
CID 6951031
3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 139245361
3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
CID 139245360
methyl 2-acetamido-3-(3,3-dimethylbutan-2-ylamino)propanoate
CID 103265262
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
ethane;methyl 3,3-dimethyl-2-(methylamino)butanoate
CID 144704332
2-acetamido-3,3-dimethylbutanoyl chloride
CID 130013927
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467
methyl 2-acetamido-3-(2,2-dimethylpropylamino)propanoate
CID 103242854
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
CID 155094410

Frequently Asked Questions

What is the IUPAC name of cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate?
The IUPAC name of cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate (CID 166106148) is cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate.
What is the SMILES notation for cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate?
The canonical SMILES for cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate is COC(=O)C(NC(C)=O)C(C)(C)[S-].[Cs+].
What is the InChIKey of cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate?
The InChIKey is JWJLBKBWIXHWBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO3S.Cs/c1-5(10)9-6(7(11)12-4)8(2,3)13;/h6,13H,1-4H3,(H,9,10);/q;+1/p-1.
What are the key properties of cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate?
cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate has a molecular weight of 337.18 g/mol, XLogP of -3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate is sourced from PubChem (CID 166106148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).