3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide

C8H15NO4S — CID 110421169

IUPAC3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
SMILESCONC(=O)CCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-13-9-8(10)3-2-7-4-5-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)
InChIKeyIFXUTGWAPLRPLR-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.12
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide

3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide (PubChem CID 110421169) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
PubChem CID110421169
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
SMILESCONC(=O)CCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-13-9-8(10)3-2-7-4-5-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)
InChIKeyIFXUTGWAPLRPLR-UHFFFAOYSA-N
XLogP-0.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
N-[3-(dimethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300491
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300542
N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110426523
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide
CID 110616166
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
CID 110617966
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide (CID 110421169) is 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide is CONC(=O)CCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide?
The InChIKey is IFXUTGWAPLRPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-9-8(10)3-2-7-4-5-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide?
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide has a molecular weight of 221.28 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide is sourced from PubChem (CID 110421169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).