N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide

C13H25NO3S — CID 110602993

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)9-12(15)14-7-4-5-11-6-8-18(16,17)10-11/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyZARXGYDILCQTBF-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.75
Rot. Bonds5

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide (PubChem CID 110602993) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
PubChem CID110602993
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)9-12(15)14-7-4-5-11-6-8-18(16,17)10-11/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyZARXGYDILCQTBF-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110419542
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
N-[3-(dimethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300491
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110419534
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110617358
4-(4-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]butanamide
CID 110417130
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide (CID 110602993) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCCCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide?
The InChIKey is ZARXGYDILCQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(2,3)9-12(15)14-7-4-5-11-6-8-18(16,17)10-11/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide has a molecular weight of 275.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 110602993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).