1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one

C5H11NO2S — CID 163645781

IUPAC1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one
SMILESC=S(C)(=O)NCC(C)=O
InChIInChI=1S/C5H11NO2S/c1-5(7)4-6-9(2,3)8/h2,4H2,1,3H3,(H,6,8)
InChIKeyIICFEQROZUWVMD-UHFFFAOYSA-N
MW149.21 g/mol
LogP-0.57
Rot. Bonds3

About 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one

1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one (PubChem CID 163645781) has the molecular formula C5H11NO2S and a molecular weight of 149.21 g/mol. Its IUPAC name is 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one.

Molecular Properties

Compound Name1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one
PubChem CID163645781
Molecular FormulaC5H11NO2S
Molecular Weight149.21 g/mol
Exact Mass149.05
IUPAC Name1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one
SMILESC=S(C)(=O)NCC(C)=O
InChIInChI=1S/C5H11NO2S/c1-5(7)4-6-9(2,3)8/h2,4H2,1,3H3,(H,6,8)
InChIKeyIICFEQROZUWVMD-UHFFFAOYSA-N
XLogP-0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxopropyl)sulfamoyl iodide
CID 167102136
N-(2-oxopropylsulfamoyl)propanamide
CID 59017649
1-[2-(2-oxopropyl)hydrazinyl]propan-2-one
CID 122579166
2-methylsulfonyl-N-(2-oxopropyl)acetamide
CID 64996729
2,2-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propan-1-amine
CID 58183234
N-(2-oxopropyl)cyclohexanesulfonamide
CID 64994168
silver pentane-2,4-dione
CID 21252539
CID 72786756
CID 72786756
N-(2-oxopropyl)propanamide
CID 23550155
1-hydrazinylpropan-2-one
CID 18717161
Lithium pentane-2,4-dione
CID 86735745
2-oxopropylthiourea
CID 57042056

Frequently Asked Questions

What is the IUPAC name of 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one?
The IUPAC name of 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one (CID 163645781) is 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one.
What is the SMILES notation for 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one?
The canonical SMILES for 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one is C=S(C)(=O)NCC(C)=O.
What is the InChIKey of 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one?
The InChIKey is IICFEQROZUWVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-5(7)4-6-9(2,3)8/h2,4H2,1,3H3,(H,6,8).
What are the key properties of 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one?
1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one has a molecular weight of 149.21 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propan-2-one is sourced from PubChem (CID 163645781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).