N-methyl-5-oxothiolane-3-carboxamide

C6H9NO2S — CID 15029728

IUPACN-methyl-5-oxothiolane-3-carboxamide
SMILESCNC(=O)C1CSC(=O)C1
InChIInChI=1S/C6H9NO2S/c1-7-6(9)4-2-5(8)10-3-4/h4H,2-3H2,1H3,(H,7,9)
InChIKeyLPFQOXTUZIFESU-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.01
Rot. Bonds1

About N-methyl-5-oxothiolane-3-carboxamide

N-methyl-5-oxothiolane-3-carboxamide (PubChem CID 15029728) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is N-methyl-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-oxothiolane-3-carboxamide
PubChem CID15029728
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameN-methyl-5-oxothiolane-3-carboxamide
SMILESCNC(=O)C1CSC(=O)C1
InChIInChI=1S/C6H9NO2S/c1-7-6(9)4-2-5(8)10-3-4/h4H,2-3H2,1H3,(H,7,9)
InChIKeyLPFQOXTUZIFESU-UHFFFAOYSA-N
XLogP0.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide
CID 130609101
(4S)-4-(1-aminoethenyl)thiolan-2-one
CID 163726939
N-methyl-3-oxocyclopentane-1-carboxamide;molecular hydrogen
CID 143021047
N-methyl-2,7-dioxo-1,3-diazepane-5-carboxamide
CID 170579335
N,2-dimethyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 90126407
N-methyl-4-propanoylcyclohexane-1-carboxamide
CID 170174898
1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 60717522
3-fluoro-N-methylcyclobutane-1-carboxamide
CID 144873088
methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 67926218
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
CID 89404179
CID 89404179
(1R,5S,6R,7S)-6,7-dihydroxy-N-methyl-8-oxabicyclo[3.2.1]octane-3-carboxamide
CID 122644896

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxothiolane-3-carboxamide?
The IUPAC name of N-methyl-5-oxothiolane-3-carboxamide (CID 15029728) is N-methyl-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-methyl-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-methyl-5-oxothiolane-3-carboxamide is CNC(=O)C1CSC(=O)C1.
What is the InChIKey of N-methyl-5-oxothiolane-3-carboxamide?
The InChIKey is LPFQOXTUZIFESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-7-6(9)4-2-5(8)10-3-4/h4H,2-3H2,1H3,(H,7,9).
What are the key properties of N-methyl-5-oxothiolane-3-carboxamide?
N-methyl-5-oxothiolane-3-carboxamide has a molecular weight of 159.21 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 15029728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).