N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine

C11H21NO3S — CID 65081523

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine
SMILESCC1(NC2CCCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S/c1-11(5-8-16(13,14)9-11)12-10-3-2-6-15-7-4-10/h10,12H,2-9H2,1H3
InChIKeyRDCGLMGHYAPOJE-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds2

About N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine

N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine (PubChem CID 65081523) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine
PubChem CID65081523
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine
SMILESCC1(NC2CCCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S/c1-11(5-8-16(13,14)9-11)12-10-3-2-6-15-7-4-10/h10,12H,2-9H2,1H3
InChIKeyRDCGLMGHYAPOJE-UHFFFAOYSA-N
XLogP0.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine (CID 65081523) is N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine is CC1(NC2CCCOCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine?
The InChIKey is RDCGLMGHYAPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(5-8-16(13,14)9-11)12-10-3-2-6-15-7-4-10/h10,12H,2-9H2,1H3.
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine?
N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine has a molecular weight of 247.36 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine is sourced from PubChem (CID 65081523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).