N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine

C13H26N2O2S — CID 65074346

IUPACN-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine
SMILESCCN1CCCC(NC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C13H26N2O2S/c1-2-15-8-3-4-12(5-9-15)14-13-6-10-18(16,17)11-7-13/h12-14H,2-11H2,1H3
InChIKeyDLYMBIUTJXBJDX-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.03
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine

N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine (PubChem CID 65074346) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine
PubChem CID65074346
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine
SMILESCCN1CCCC(NC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C13H26N2O2S/c1-2-15-8-3-4-12(5-9-15)14-13-6-10-18(16,17)11-7-13/h12-14H,2-11H2,1H3
InChIKeyDLYMBIUTJXBJDX-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothian-4-yl)-1-propylazepan-4-amine
CID 65074347
N-(1,1-dioxothian-4-yl)-1-methylpiperidin-3-amine
CID 61210849
3-[(1-ethylazepan-4-yl)amino]cyclohexane-1-carboxylic acid
CID 65077252
N-cyclododecyl-1,1-dioxothian-4-amine
CID 43614936
N-(1-ethylpiperidin-3-yl)-1-methylazepan-4-amine
CID 65070247
1-ethyl-N-(3-methoxycyclopentyl)azepan-4-amine
CID 114117952
2-(1-ethylazepan-4-yl)-1,1-dimethylhydrazine
CID 83005446
N-(1-ethylazepan-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 65073555
N-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103718870
1-ethyl-N-methylazepan-4-amine;methyl formate
CID 170601459
N-(1-cyclopropylpyrrolidin-3-yl)-1-ethylpiperidin-3-amine
CID 62982857
methyl N-(1-ethylazepan-4-yl)carbamate
CID 166167554

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine (CID 65074346) is N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine is CCN1CCCC(NC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine?
The InChIKey is DLYMBIUTJXBJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-2-15-8-3-4-12(5-9-15)14-13-6-10-18(16,17)11-7-13/h12-14H,2-11H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine?
N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine has a molecular weight of 274.43 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine is sourced from PubChem (CID 65074346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).