N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide

C13H26N2O3S — CID 110720992

IUPACN-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCN1CCCCS1(=O)=O
InChIInChI=1S/C13H26N2O3S/c1-3-12(4-2)13(16)14-8-7-10-15-9-5-6-11-19(15,17)18/h12H,3-11H2,1-2H3,(H,14,16)
InChIKeySJALFKPJOPWXTJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.35
Rot. Bonds7

About N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide

N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide (PubChem CID 110720992) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide
PubChem CID110720992
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC NameN-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCN1CCCCS1(=O)=O
InChIInChI=1S/C13H26N2O3S/c1-3-12(4-2)13(16)14-8-7-10-15-9-5-6-11-19(15,17)18/h12H,3-11H2,1-2H3,(H,14,16)
InChIKeySJALFKPJOPWXTJ-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide?
The IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide (CID 110720992) is N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCN1CCCCS1(=O)=O.
What is the InChIKey of N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide?
The InChIKey is SJALFKPJOPWXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-3-12(4-2)13(16)14-8-7-10-15-9-5-6-11-19(15,17)18/h12H,3-11H2,1-2H3,(H,14,16).
What are the key properties of N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide?
N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide has a molecular weight of 290.43 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiazinan-2-yl)propyl]-2-ethylbutanamide is sourced from PubChem (CID 110720992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).