N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine

C12H23NO3S — CID 64852274

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine
SMILESCCOC1CC(NC2CCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C12H23NO3S/c1-4-16-11-7-10(12(11,2)3)13-9-5-6-17(14,15)8-9/h9-11,13H,4-8H2,1-3H3
InChIKeyOWKMXVQHFUVKHK-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.97
Rot. Bonds4

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine

N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine (PubChem CID 64852274) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine
PubChem CID64852274
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine
SMILESCCOC1CC(NC2CCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C12H23NO3S/c1-4-16-11-7-10(12(11,2)3)13-9-5-6-17(14,15)8-9/h9-11,13H,4-8H2,1-3H3
InChIKeyOWKMXVQHFUVKHK-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine (CID 64852274) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine is CCOC1CC(NC2CCS(=O)(=O)C2)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine?
The InChIKey is OWKMXVQHFUVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-16-11-7-10(12(11,2)3)13-9-5-6-17(14,15)8-9/h9-11,13H,4-8H2,1-3H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine has a molecular weight of 261.39 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 64852274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).